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DNA replication by Escherichia coli DNA polymerase III is regulated by the umuD gene products A dissertation presented by Michelle C. Silva to The Department of Chemistry and Chemical Biology In partial fulfillment of the requirements for the degree of Doctor of Philosophy In the field of Chemistry Northeastern University Boston, Massachusetts July 19, 2013

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Page 1: DNA replication by Escherichia coli DNA polymerase III is ...755/fulltext.pdf · UmuD inhibits DNA replication and prevents mutagenic TLS, while the cleaved form UmuD' facilitates

DNA replication by Escherichia coli DNA polymerase III is

regulated by the umuD gene products

A dissertation presented

by

Michelle C. Silva

to

The Department of Chemistry and Chemical Biology

In partial fulfillment of the requirements for the degree of

Doctor of Philosophy

In the field of

Chemistry

Northeastern University

Boston, Massachusetts

July 19, 2013

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DNA replication by Escherichia coli DNA polymerase III is

regulated by the umuD gene products

by

Michelle C. Silva

ABSTRACT OF DISSERTATION

Submitted in partial fulfillment of the requirements for the degree of

Doctor of Philosophy in Chemistry and Chemical Biology in the

College of Science at Northeastern University

July 19, 2013

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ABSTRACT

DNA polymerase III (DNA pol III) efficiently replicates the Escherichia coli genome, but it

cannot bypass DNA damage. Instead, translesion synthesis (TLS) DNA polymerases are

employed to replicate past damaged DNA; however, the exchange of replicative for TLS

polymerases is not understood. The umuD gene products, which are up-regulated during the SOS

response, were previously shown to bind to the α, β, ε subunits of DNA pol III. Full-length

UmuD inhibits DNA replication and prevents mutagenic TLS, while the cleaved form UmuD'

facilitates mutagenesis. In this work, we investigate the interactions between the α subunit of

DNA pol III, the single-stranded DNA binding protein SSB, and UmuD and we find that these

interactions regulate DNA replication in E. coli.

We show that the α subunit possesses two UmuD binding sites: at the N-terminus (residues 1-

280) and the C-terminal domain (residues 956-975) of α. The C-terminal site favors UmuD over

UmuD′. We also find that UmuD, but not UmuD′, disrupts the α-β complex. The C-terminal

binding site is also adjacent to the single-stranded DNA (ssDNA) binding site of α. We have

used single molecule DNA stretching experiments to demonstrate that UmuD specifically

inhibits binding of α to ssDNA. We predict using molecular modeling that UmuD residue D91 is

involved in the interaction between UmuD and α, and demonstrate that mutation of these

residues decreases the affinity of α for UmuD. We propose that the interaction between α and

UmuD contributes to the transition between replicative and TLS polymerases by removing α

from the β clamp and from ssDNA.

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E. coli SSB binds to and protects ssDNA present during various DNA processing mechanisms

such as DNA repair, recombination, and replication. Here, we investigate the role of SSB during

DNA replication by DNA pol III. It has been previously shown that when SSB is bound to

ssDNA at the replication fork, replication by the polymerase core, which consists of the α, ε, and

θ subunits, is inhibited. In order for replication to occur in the presence of SSB the χ and ψ

subunits of DNA polymerase III are required. To date, the mechanism of this inhibition is poorly

understood. We demonstrate that SSB inhibits DNA polymerase III by directly binding to the C-

terminal domain of the α polymerase subunit. Interestingly, instead of binding the disordered tail

of SSB like other proteins including the χ subunit, the α subunit binds the globular N-terminal

domain of SSB that is responsible for binding ssDNA. Using single molecule force spectroscopy,

we also show that the α subunit stabilizes the SSB/ssDNA interaction. In the absence of the α

subunit, SSB stabilizes ssDNA below 20 pN and fully dissociates above 20 pN. However, in the

presence of the α subunit, SSB does not dissociate above 20 pN and the energy required to

dissociate SSB from ssDNA is increased by a factor of two. We show here that SSB inhibits

replication by α both through direct interactions between the two proteins as well as through SSB

binding to DNA; the overall effect of these interactions is that α stabilizes SSB binding to DNA,

which contributes to the inhibition.

We also show that SSB binds both full-length UmuD and the cleavage product UmuD′, with a

slightly higher affinity for UmuD′ versus full-length UmuD. Like with other SSB binding

partners, binding was localized to the C-terminal tail, as a decrease in binding to UmuD was

observed with the SSB-113 variant, which harbors the C-terminal tail mutation P177S. But

unlike other SSB protein binding partners, UmuD and especially UmuD′ also bind the globular

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N-terminal domain due to our observation that the isolated SSB-OB domain binds both UmuD

and UmuD′. In vivo, elevated levels of UmuD and UmuC but not UmuD′ complemented the

temperature sensitive phenotype of the ssb-113 allele, suggesting that the interactions between

UmuD and SSB and between UmuD′ and SSB have different physiological consequences for the

cell. Overall, we show that a network of protein-protein and protein-DNA interactions modulates

DNA replication under normal cellular conditions and in response to DNA replication stress.

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ACKNOWLEDGEMENTS

I would like to thank my advisor Dr. Penny J. Beuning for allowing me to work in her lab all

these years. I am especially grateful to her for giving me the opportunity to manage the chemical

biology lab class. This opportunity inspired me to maybe consider a career in academia one day.

I would like to thank my thesis committee members: Dr. Mary Jo Ondrechen, Dr. David Budil,

and Dr. Carla Mattos. Thank you for accepting my invitation to be on my committee and for

advising me through the many thesis committee meetings we have had over the past couple of

years.

I would like to thank the Williams lab here in the physics department whom I collaborated with

on numerous projects, especially Dr. Kathy Chaurasiya, Dr. Kiran Pant, and Dr. Mark C.

Williams. Kathy, thank you for hearing me vent about my research all these years.

I would also like to thank all past and present members of the Beuning lab for supporting me

throughout this process. Especially, Dr. Jana Sefcikova, Dr. Ingrid DeVries Salgado, Dr. Jaylene

Ollivierre, Dr. Jason Walsh, Dr. Lisa Hawver, Ramya Parasuram, Philip Nevin, Nicholas

DeLateur, David Murison, Nicole Antczak, Lisa Ngu, and Caitlyn Mills. I would also like to

thank the undergrads and high school students I’ve worked closely with: Erin Ronayne, Lukas

Voortman, Arianna DiBenedetto, Monyrath Chan, Rachel Yao, Celeste Dang, and Christine

Alves.

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Finally, I would like to thank my family, especially my parents. Thank you for supporting me

and allowing me the opportunity to have the best education possible. Without you, I would not

have been who I am today.

Thank you all.

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TABLE OF CONTENTS

ABSTRACT .................................................................................................................................... 2

ACKNOWLEDGEMENTS ............................................................................................................ 6

TABLE OF CONTENTS ................................................................................................................ 8

LIST OF FIGURES ...................................................................................................................... 13

LIST OF TABLES ........................................................................................................................ 16

LIST OF ABBREVIATIONS ....................................................................................................... 17

CHAPTER 1: Overview of DNA Replication in Escherichia coli ............................................... 19

1.1 E. coli DNA Polymerase III .............................................................................................................. 20

1.2 The Polymerase Core ........................................................................................................................ 24

1.2.1 The Polymerase Subunit, ........................................................................................................ 24

1.2.2 The Subunit ............................................................................................................................. 27

1.2.3 The Subunit ............................................................................................................................. 28

1.3 The Clamp Loader Complex and the Clamp Subunit .................................................................... 29

1.3.1 The Complex: ′:1:2:3:; Loading the Clamp ...................................................................... 29

1.3.2 The and Subunits ................................................................................................................. 34

1.3.3 The Clamp Subunit ................................................................................................................. 34

1.3.4 The Subunit ............................................................................................................................. 38

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1.4 The Single-Stranded DNA Binding Protein, SSB............................................................................. 40

1.5 DNA Damage disrupts DNA Replication ......................................................................................... 42

1.6 Specialized DNA Polymerases facilitate DNA Damage Tolerance.................................................. 42

1.6.1 Regulation of Y Family DNA Polymerases ............................................................................... 45

1.6.2 Structural dynamics of UmuD and UmuD′ ................................................................................ 49

1.6.3 UmuD-Beta clamp interactions .................................................................................................. 51

1.7 DNA Polymerase Switching ............................................................................................................. 53

1.7.1 Replisome Dynamics ................................................................................................................. 54

1.7.2 Polymerase Switching: Tool-Belt and Active Exchange Models .............................................. 56

1.7.3 Gap-filling Model ...................................................................................................................... 59

1.8 REFERENCES ................................................................................................................................. 60

CHAPTER 2: Selective disruption of the DNA polymerase III α-β complex by the umuD gene

products ......................................................................................................................................... 76

2.1 INTRODUCTION ............................................................................................................................ 77

2.2 MATERIALS AND METHODS ...................................................................................................... 81

2.2.1 Proteins and Plasmids ................................................................................................................ 81

2.2.2 Tryptophan Fluorescence Assay ................................................................................................ 83

2.2.3 Thermal-Shift Assays ................................................................................................................. 84

2.2.4 UmuD in vitro Cleavage Assays ................................................................................................ 84

2.2.5 Cross-Linking of UmuD using Bis-maleimidohexane (BMH) .................................................. 85

2.2.6 Fluorescence Resonance Energy Transfer ................................................................................. 85

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2.3 RESULTS ......................................................................................................................................... 87

2.3.1 α binds UmuD via two UmuD Binding Sites on α ..................................................................... 87

2.3.2 α Inhibits RecA/ssDNA-Facilitated Cleavage in vitro ............................................................... 91

2.3.3 The Interaction between α and UmuD is Conformation Dependent .......................................... 95

2.3.4 The C-terminal Binding Site Favors Full-length UmuD ............................................................ 97

2.3.5 UmuD Disrupts the DNA Pol III α-β Complex ......................................................................... 99

2.4 DISCUSSION ................................................................................................................................. 101

2.5 REFERENCES ............................................................................................................................... 104

Chapter 3: Polymerase manager protein UmuD directly regulates E. coli DNA polymerase III α

binding to ssDNA ....................................................................................................................... 110

3.1 INTRODUCTION .......................................................................................................................... 111

3.2 MATERIALS AND METHODS .................................................................................................... 114

3.2.1 Proteins and plasmids............................................................................................................... 114

3.2.2 Single molecule DNA stretching ............................................................................................. 115

3.2.3 Protein-protein docking............................................................................................................ 118

3.2.4 Thermal stability assay............................................................................................................. 119

3.2.5 RecA/ssDNA facilitated cleavage assay .................................................................................. 119

3.2.6 Tryptophan fluorescence assay ................................................................................................ 120

3.3 RESULTS ....................................................................................................................................... 120

3.3.1 UmuD inhibits α binding to ssDNA ......................................................................................... 120

3.3.2 Specific UmuD variants disrupt the UmuD-α interaction ........................................................ 122

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3.3.3 Specific variants disrupt UmuD inhibition of α binding to ssDNA ......................................... 127

3.4 DISCUSSION ................................................................................................................................. 129

3.5 REFERENCES ............................................................................................................................... 132

Chapter 4: Replication by E. coli DNA pol III α is inhibited by direct binding to the OB domain

of single stranded DNA binding protein ..................................................................................... 136

4.1 INTRODUCTION .......................................................................................................................... 136

4.2 MATERIALS AND METHODS .................................................................................................... 139

4.2.1 Proteins and Plasmids .............................................................................................................. 139

4.2.2 Primer-Extension Assay ........................................................................................................... 141

4.2.3 Tryptophan Fluorescence Quenching Assay ............................................................................ 142

4.2.4 Single Molecule Force Spectroscopy using Optical Tweezers ................................................ 143

4.3 RESULTS ....................................................................................................................................... 146

4.3.1 DNA pol III α interacts with the OB fold of SSB .................................................................... 146

4.3.2 SSB interacts with the C-terminal domain of DNA pol III α ................................................... 150

4.3.3 SSB inhibits DNA pol III α when bound to ssDNA ................................................................ 152

4.3.4 DNA pol III α stabilizes SSB on ssDNA ................................................................................. 155

4.4 DISCUSSION ................................................................................................................................. 157

4.5 REFERENCES ............................................................................................................................... 159

Chapter 5: The E. coli single stranded DNA binding protein SSB binds the UmuD2 polymerase

manager protein .......................................................................................................................... 163

5.1 INTRODUCTION .......................................................................................................................... 163

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5.2 MATERIALS AND METHODS .................................................................................................... 166

5.2.1 Proteins, Strains and Plasmids ................................................................................................. 166

5.2.2 Tryptophan Fluorescence Assay .............................................................................................. 167

5.2.3 Quantitative Transformation Assay ......................................................................................... 168

5.2.4 Bis-maleimidohexane (BMH) Cross-linking ........................................................................... 168

5.3 RESULTS ....................................................................................................................................... 169

5.3.1 SSB binds the umuD gene products ......................................................................................... 169

5.3.2 The variant SSB-113 disrupts the interaction with UmuD ...................................................... 171

5.3.3 Full-length UmuD but not UmuD′ complements the phenotype of the ssb-113 allele ............ 173

5.3.4 SSB does not disrupt the dynamics of the N-terminal arms of UmuD .................................... 174

5.4 DISCUSSION ................................................................................................................................. 176

5.5 REFERENCES ............................................................................................................................... 178

Chapter 6: Future Considerations ............................................................................................... 182

6.1 Does UmuD affect the processivity of DNA pol III? ..................................................................... 184

6.2 Do these proteins bind as a complex? ............................................................................................. 185

6.3 Does UmuD also have a role in regulating DNA repair? ................................................................ 186

6.3 REFERENCES ............................................................................................................................... 187

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LIST OF FIGURES

Figure 1.1 DNA polymerase III holoenzyme (dimer form) at a replication fork. ........................ 22

Figure 1.2 The τ and γ subunits of DNA pol III. .......................................................................... 30

Figure 1.3 The process of loading the β clamp onto the primer-template DNA duplex. ............. 31

Figure 1.4 Residue substitutions in the β clamp that are implicated in interactions with UmuD

(left), UmuD′ (middle) and α subunit of Pol III (right) (105). .......................................... 35

Figure 1.5 Regulation of SOS induced genes after DNA damage. ............................................... 43

Figure 1.6 Model of full-length UmuD (172) and crystal (169) and NMR (168) structures of

UmuD′. .............................................................................................................................. 46

Figure 1.7 Polymerase switching in response to DNA damage.................................................... 54

Figure 2.1 Models of α and UmuD. .............................................................................................. 78

Figure 2.2 UmuD binds wild-type α with a Kd = 1.1 μM. ............................................................ 88

Figure 2.3 UmuD binds α at two distinct binding sites. ............................................................... 89

Figure 2.4 The presence of α inhibits UmuD cleavage. ................................................................ 92

Figure 2.5 The α truncation 1-280 inhibits UmuD cleavage. ....................................................... 94

Figure 2.6 Binding to α alters the conformation of UmuD. .......................................................... 96

Figure 2.7 Fluorescence resonance energy transfer analysis shows that UmuD disrupts the

interaction between the α polymerase, labeled with Alexa Fluor 647 C2-maleimide, and

the β processivity clamp, labeled with Alexa Fluor 488 C5-maleimide. ........................ 100

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Figure 3.1 Diagram of DNA pol III α, with domain labels within the boxes and known

interaction sites above the boxes (sequence numbering shown below). ......................... 113

Figure 3.2 DNA pol III α binding to ssDNA characterized with single molecule force

measurements. ................................................................................................................. 116

Figure 3.3 The fraction of ssDNA bound by α decreases with increasing UmuD concentration.

......................................................................................................................................... 122

Figure 3.4 Docking model predicts residues involved in the interaction between DNA pol III α

and UmuD. ...................................................................................................................... 123

Figure 3.5 UmuD variants are structurally stable and enzymatically active. ............................. 125

Figure 3.6 Binding curves between pol III α and UmuD variants measured by tryptophan

fluorescence quenching. .................................................................................................. 126

Figure 3.7 UmuD variants have compromised ability to disrupt α binding to ssDNA............... 128

Figure 4.1 5′ and 3′ biotin-labeled ssDNA was constructed using exonucleolysis by T7 DNA

polymerase. ..................................................................................................................... 145

Figure 4.2 SSB inhibits primer extension by DNA pol III α. ..................................................... 146

Figure 4.3 SSB binds DNA pol III α with a dissociation binding constant, KD, of 1.8 ± 0.4 µM.

......................................................................................................................................... 147

Figure 4.4 The structure (9) of the SSB homo-tetramer with the SSB variants used in this work

indicated. ......................................................................................................................... 149

Figure 4.5 SSB D91N disrupts the interaction with DNA pol III α but not with ssDNA. ......... 150

Figure 4.6 SSB binds the C-terminal domain of DNA pol III α subunit. ................................... 152

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Figure 4.7 SSB F61A and SSB D91N only minimally inhibit replication by DNA pol III α. ... 154

Figure 4.8 DNA pol III α stabilizes the ssDNA/SSB interaction. .............................................. 156

Figure 5.1 Wild-type SSB binds the umuD gene products. ........................................................ 170

Figure 5.2 Equilibrium dissociation constant KD between UmuD or UmuD′ and SSB variants

measured by tryptophan fluorescence quenching. .......................................................... 172

Figure 5.3 Overproduction of UmuD but not UmuD′ suppresses the temperature sensitive

conditional lethality phenotype of the ssb-113 allele. .................................................... 174

Figure 5.4 The interaction between SSB and UmuD does not affect the dynamic nature of the N-

terminal arms of UmuD. ................................................................................................. 176

Figure 6.1 The umuD gene products regulate E. coli DNA replication in the presence of DNA

damage. ........................................................................................................................... 183

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LIST OF TABLES

Table 1.1. Components of DNA polymerase III. .......................................................................... 24

Table 2.1 Equilibrium dissociation constants Kd (µM) for binding of α truncations to UmuD

variants. ............................................................................................................................. 98

Table 5.1 Strains and plasmids used. .......................................................................................... 167

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LIST OF ABBREVIATIONS

~ Approximately

° Degrees

µL Microliter

µM Micromolar

A Alanine

A Adenosine

Å Angstrom

Ala Alanine

Asn Asparagine

Asp Aspartic Acid

ATP Adenosine triphosphate

BMH Bis-maleimidohexane

BSA Bovine serum albumin

C Cytidine

CaCl2 Calcium Chloride

CD Circular Dichroism

CV Column volume

Cys Cystiene

D Aspartic Acid

DNA Deoxyribonucleic acid

DNA pol I DNA polymerase I

DNA pol III DNA polymerase III

DNA pol IV DNA polymerase IV

DNA pol V DNA polymerase V

DNA pol β DNA polymerase β

dsDNA Double-stranded DNA

DTT Dithiothreitol

E. coli Escherichia coli

EDTA Ethylenediaminetetraacetic acid

EPR Electron paramagnetic resonance

F Phenylalanine

FRET Fluorescence resonance energy transfer

G Glycine

G Guanosine

Gly Glycine

HEPES 4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid

hr Hour

I Isoleucine

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Ka Equilibrium association constant

kb Kilobase

KD Equilibrium dissociation constant

kDa Kilodaltons

L Leucine

Leu Leucine

Lys Lysine

Met Methionine

min Minute

mL Milliliter

mM Millimolar

mRNA Messenger RNA

N Asparagine

NaCl Sodium Chloride

nM Nanomolar

nm Nanometer

NMR Nuclear Magnetic Resonance

nt/s Nucleotides per second

OB Oligonucleotide/oligosaccharide binding

P Proline

PAGE Polyacrylamide Gel Electrophoresis

PHP Polymerase and histidinol phosphatase

pM Picomolar

pN Piconewtons

Pro Proline

Q Glutamine

RNA Ribonucleic Acid

S Serine

SDS Sodium dodecyl sulfate

Ser Serine

SSB Single-standed DNA binding protein

ssDNA Single-stranded DNA

T Tyrosine

T Thymidine

TLS Trans-lesion Synthesis

Tm Melting temperature

Ts Temperature Sensitive

UV Ultraviolet

V Valine

Val Valine

W Tryptophan

Y Tyrosine

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CHAPTER 1: Overview of DNA Replication in Escherichia coli

Portions of this chapter were originally published by Springer as:

"Polymerase switching in response to DNA damage" Jaylene N. Ollivierre, Michelle C. Silva,

Jana Sefcikova, and Penny J. Beuning in Biophysics of DNA-Protein Interactions: from single

molecules to biological systems M.C. Williams and L. J. Maher, III, Eds., Springer, New York,

NY (2010).

It is reproduced here with permission from Springer:

DATE: June 28, 2013

SPRINGER REFERENCE

Biophysics of DNA-Protein Interactions

ISBN 978-0-387-92807-4

Biological and Medical Physics, Biomedical Engineering 2011,

pp 241-292 “Polymerase Switching in Response to DNA Damage” by Jaylene N. Ollivierre,

Michelle C. Silva, Jana Sefcikova, Penny J. Beuning

YOUR PhD Thesis:

University: Northeastern University, Boston MA

Title: "DNA replication by Escherichia coli DNA polymerase III is regulated by the

umuD gene products"

Dear Ms. Silva,

With reference to your request to reuse material in which Springer Science+Business Media

controls the copyright, our permission is granted free of charge under the following conditions:

Springer material

represents original material which does not carry references to other sources (if material in

question refers with a credit to another source, authorization from that source is required as

well);

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requires full credit (book title, year of publication, page, chapter title, name(s) of author(s),

original copyright notice) is given to the publication in which the material was originally

published by adding: "With kind permission of Springer Science+Business Media";

may not be altered in any manner. Any other abbreviations, additions, deletions and/or any other

alterations shall be made only with prior written authorization of the author and/or Springer

Science+Business Media.

This permission

is non-exclusive; is valid for one-time use only for the purpose of defending your thesis and with a maximum of

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his/her own website and his/her university’s repository, including UMI (according to the

definition on the Sherpa website: http://www.sherpa.ac.uk/romeo/); is subject to courtesy information to the corresponding author; is personal to you and may not be sublicensed, assigned, or transferred by you to any other

person without Springer's written permission; is valid only when the conditions noted above are met.

Permission free of charge does not prejudice any rights we might have to charge for reproduction

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1.1 E. coli DNA Polymerase III

DNA replication requires the coordination of many different proteins to accomplish the goal of

simultaneous replication of the two antiparallel stands of DNA. This process is tightly regulated

so that DNA is replicated in a timely and accurate manner. Moreover, DNA replication is highly

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processive, which allows efficient replication of over three million base pairs in every E. coli cell

cycle.

In E. coli, DNA polymerase III (DNA pol III) is responsible for the majority of DNA replication

(Figure 1.1). Each cell expresses approximately ten copies of DNA pol III core (see below) (1).

Along with auxiliary proteins, DNA pol III semi-discontinuously replicates DNA at a speed of

approximately 1 kilobase (kb) per second (2), making less than one error in approximately 105

nucleotide additions (1, 3). In the presence of proofreading and mismatch repair, the error

frequency is approximately 10-10

per base pair (1, 4). At each replication fork, the DNA pol III

core acts as an asymmetric dimer (5-9): one monomer acts in the continuous replication of the

leading strand and another acts in the discontinuous replication of the lagging strand (Figure 1.1).

Even though only two polymerase cores are needed to replicate DNA, it has been shown that the

replisome may contain three DNA polymerase cores. The third polymerase core may function on

the lagging strand or serve as a spare polymerase, able to replace either polymerase when needed

(10).

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Figure 1.1 DNA polymerase III holoenzyme (dimer form) at a replication fork.

The two polymerase cores (green), which are tethered to the β clamps (light blue), contain the

three subunits α, , and . The γ complex (blue), assembled with two τ subunits, couples the

polymerization of both the leading strand and the lagging strand. The single-stranded lagging

strand is threaded through DnaB helicase (orange) and is coated with SSB (gray). Also shown is

the primase (light green) that synthesizes the RNA primers (red) on the lagging strand. The ψ

and χ subunits are not shown but would connect the γ complex to SSB.

E. coli DNA pol III consists of ten subunits (2, 6, 9, 11) that can be classified into three

subassemblies: the core, the clamp and the clamp loader complex (9, 12) (Table 1.1). The core is

composed of three subunits: , , and . The subunit contains the polymerase activity and is

responsible for synthesizing DNA. The processivity of the isolated subunit, defined as the

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number of nucleotides incorporated into the nascent DNA per association event, is low (1-10

nucleotides) compared to >50 kb for the holoenzyme (1, 13-17). The subunit is a 3′ to 5′

exonuclease that is responsible for the proofreading capability of the core. In the absence of ,

the frequency of mutations due to misincorporations during replication increases by

approximately forty-fold (18). When coupled, the exonuclease and polymerase activities of the

and subunits increase significantly (18). The third component of the core, , is not required for

high processivity (19).

The clamp, also known as the processivity clamp, is the major contributor to the processivity

of DNA pol III (1). The β clamp encircles DNA and tethers the subunit to its DNA substrate

(Figure 1.1). The β clamp is loaded onto DNA by a complex known as the clamp loader, which

is composed of six subunits: , , , ′, , (Table 1.1) (20). The subunits coordinate

replication on both strands by coupling the polymerase cores to the clamp loader complex (9,

21). When is coupled to the core, processivity increases approximately six-fold (1). The

subunit is an ATPase. Along with and ′, is responsible for loading the clamp onto DNA (2,

11). The two other subunits, and , bind single stranded DNA binding protein (SSB) and help

regulate replication on the lagging strand (22, 23). The subunit also has a role in clamp loading

(24).

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Table 1.1. Components of DNA polymerase III.

Mass

(kDa)

Gene

Function

References

Polymerase Core

130 dnaE polymerase (25-28)

27.5 dnaQ (mutD) 3′-5′ exonuclease (18, 29-36)

10 holE stabilizes the core (33, 36-39)

Clamp Loader (20, 40, 41)

71 dnaX coordinates replication (9, 21, 42-51)

47.5 dnaX ATPase (47, 52-54)

35 holA “wrench”; opens clamp (52, 55)

′ 33 holB mediator between & (52, 56)

15 holC binds SSB (22, 23, 57, 58)

12 holD bridges γ complex & (22, 57)

Clamp

40.6 dnaN clamp (11, 28, 40, 59-63)

1.2 The Polymerase Core

The DNA pol III core includes the polymerase and proofreading exonuclease activity of the

replisome. Alone, the core can replicate DNA at a rate of approximately 20 nucleotides per

second (nt/s) with a processivity of 11 nucleotides, values much lower than the entire replisome

(2, 11). The following is an in-depth description of each of the subunits of the core.

1.2.1 The Polymerase Subunit,

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The subunit, encoded by the dnaE gene and a member of the polymerase C family, is a protein

of approximately 130 kDa, containing several distinct domains. Although this polymerase has

been studied for decades, the crystal structure of the subunit of E. coli was only solved recently

(25). Like other polymerases, the structure resembles a right hand with three characteristic

domains: the palm, the fingers, and the thumb domains (64-66). The palm domain contains the

active site of the polymerase consisting of three aspartic acid residues: Asp401, Asp403, and

Asp555 (67). This domain is similar to the palm domains of polymerases in the X family,

especially to that of DNA pol (25). Modeling DNA onto the E. coli DNA pol III α structure

using the human DNA pol co-crystal structure with DNA (68) as the modeling template,

showed that the DNA strand collides with a short -helix in the palm domain in a sterically

unfavorable interaction (25). This suggests that although DNA pol III and pol have similar

active sites, there may be differences in how they bind DNA.

The finger domain includes four sub-domains: the index finger, the middle finger, the ring

finger, and the little finger. These sub-domains are responsible for binding the incoming

nucleotide. The thumb domain guides the newly formed DNA duplex as it leaves the active site.

The Polymerase and Histidinol Phosphatase (PHP) domain is located in the “wrist” position,

relative to the hand of the polymerase domain. The exact role of this domain is unknown but

because of the domain’s sequence similarity to histidinol phosphatases, it was proposed to

possess pyrophosphatase activity for the pyrophosphate produced during replication (69). Based

on the crystal structure of DNA pol III , this domain is unlikely to harbor such activity (25).

However, it has been demonstrated that the Thermus thermophilus DNA pol III subunit

contains a Zn2+

-dependent 3′ to 5′ exonuclease activity (70).

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The C-terminal domain is not present in the crystal structure of E. coli DNA pol III . This

domain, which is located C-terminal to the tip of the little finger domain, includes an

oligonucleotide/oligosaccharide binding (OB) fold (25, 26) and the binding sites for both the τ

subunit (49, 71) and the β clamp (28, 50). The recently-solved structure of DNA pol III from

Thermus aquaticus (26) includes this C-terminal domain, consisting of an OB fold. The OB fold

domain consists of five -strands arranged in a barrel, similar to that of other OB folds (72).

The OB fold domain of α has been shown to bind single-stranded DNA (ssDNA) specifically

(73). Compared to other ssDNA binding proteins, the OB fold domain of the α subunit is

somewhat unusual in that it does not actively melt DNA, but rather binds to ssDNA that is pre-

formed, in this case by force-induced melting (73). Along with the rest of the polymerase, this

function provides insight into the regulation of DNA pol III , discussed below.

A co-crystal structure of T. aquaticus DNA pol III bound to primer-template DNA and an

incoming deoxynucleoside 5′-triphosphate has been determined with a resolution of 4.6 Å (27).

When compared to the structure of T. aquaticus DNA pol III without DNA, it is possible to see

significant movements of the thumb, finger, and -binding domains. These movements position

the protein on the DNA, allowing for the interaction with the DNA backbone at the minor

groove. This structure also indicates that the DNA and incoming nucleotide bind in a similar

fashion to that of DNA pol . The C-terminal domain undergoes an approximately 30o rotation

putting the OB fold in position to bind the single stranded template DNA. The internal -binding

motif also seems to be correctly positioned in the structure with DNA in order to bind to the

hydrophobic pocket on the clamp (27, 28).

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The structure of a ternary complex of PolC, the replicative polymerase of the gram-positive

bacterium Geobacillus kaustophilus, with primed DNA and an incoming dideoxynucleoside

substrate has been solved to 2.4 Å resolution (74). Unlike the DNA pol III polymerase, PolC

contains an intrinsic 3′ to 5′ exonuclease domain as an insertion within the PHP domain. Instead

of being located in the C-terminal domain, the OB fold of PolC is located N-terminal to the palm

domain and is positioned so it could bind the single-stranded template strand approximately 15-

20 nucleotides away from the polymerase active site. The thumb domain contains -strands that

bind DNA in the minor groove, possibly allowing for the detection of mismatched base pairs

after incorporation (74). Flexibility in the palm domain suggests a large conformational change

upon DNA binding (74, 75).

1.2.2 The Subunit

The subunit, a 27.5-kDa protein encoded by the dnaQ (also known as mutD) gene, is

responsible for the 3′ to 5′ exonuclease activity of the polymerase core (1) and forms a tight

complex with DNA pol III α. Whereas in E. coli the polymerase and exonuclease reside on two

different polypeptides, in other cases, the exonuclease activity and the polymerase activity are

part of the same polypeptide, as in gram positive PolC and in DNA pol I (64, 66, 74), another

eubacterial polymerase. Such an interaction between and enhances the overall activity of

each protein. In fact, it has been shown that has greater polymerase activity in complex with

than alone (18). The exonuclease activity of the subunit is also substantially stimulated within

the complex (18).

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Although the structure of the N-terminal domain of has been determined by X-ray

crystallography (29) and by NMR (76), no structures for the full-length subunit have been

determined due to the difficulty in obtaining large amounts of pure protein. The structures

include the 186 N-terminal residues of responsible for its exonuclease activity. The 57 residues

that are not present in the structure include the C-terminal domain, which contains a flexible

linker that has been shown to bind to the subunit (30-33). The subunit binds in the PHP

domain located in the N-terminal domain (77).

1.2.3 The Subunit

The third subunit of the polymerase core is , the 10-kDa product of the holE gene (1). The

subunit binds to close to the active site (37, 38), although it is unlikely to play a direct role in

exonuclease activity (36). Extensive hydrophobic surfaces define the interactions between θ and

ε (36, 39, 78). The θ subunit has not been shown to bind directly to (38, 79), but it may have a

stabilizing effect on the : complex. Such a function is supported by the results of a series of

yeast two-hybrid experiments indicating that the interaction between and is strengthened in

the presence of (80). The subunit also seems to enhance the exonuclease activity of the

subunit by stabilizing ε (38, 81). Deletion of θ results in a slight increase in the spontaneous

mutation frequency of E. coli (80). In biochemical experiments, the exonuclease activity of

I170T/V215A double mutant was not substantially stimulated in the presence of either α or

(82). Upon addition of both α and , however, activity of the I170T/V215A variant was

stimulated (82).

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1.3 The Clamp Loader Complex and the Clamp Subunit

The clamp loader complex consists of at least two subunits, up to three subunits, and one

each of the , ′, , and subunits (2, 9, 11). As mentioned above, DNA pol III can be

assembled as a trimer (10). In this case, three subunits are present in the absence of subunits.

Although not required for the clamp loading process, the subunits play a critical role in

managing replication at the fork (9, 11). The subunits, closely related to , bind ATP, and

facilitate loading the clamp onto DNA (11, 40). The and ′ subunits are directly involved

with the loading of the clamp, as the “wrench” and ′ as the mediator between and (40, 55).

1.3.1 The Complex: ′:1:2:3:; Loading the Clamp

The dnaX gene encodes both and . The subunit is the full-length product of the gene and is

produced due to a -l frameshift, which causes a stop codon to be inserted prematurely, forming

the shorter product, (47, 83, 84). This frameshift is caused by two factors: a heptanucleotide

sequence that induces frameshifts and a downstream RNA stem-loop structure (Figure 1.2A).

Therefore, consists of only the first three of the five domains (Figure 1.2B). These three

domains contain the ATPase site and so both and are ATPases. In the crystal structure of the

complex, containing γ3′ (52), it is possible to distinguish these domains. Domains I and II

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contain the nucleotide binding site in which ATP binds at the interface between the subunits and

Domain III forms a circular collar with the other subunits of the γ complex.

Figure 1.2 The τ and γ subunits of DNA pol III.

(A) The segment of the dnaX mRNA, responsible for coding the γ and τ subunits. The two

factors that cause the -1 frameshift are a heptanucleotide sequence (bold) and a downstream

stem-loop. As a result, the γ subunit consists of the first 430 residues of the dnaX gene product

shared with the τ subunit, followed by a glutamic acid residue and a stop codon. (B) A side-by-

side comparison of the domains of the τ and γ subunits. The γ subunit, the shorter protein,

contains only the first three domains of the entire gene product. These domains include the

ATPase active site and the collar domain. Domains IV and V of the τ subunit contain the binding

sites for both the pol III α subunit and DnaB.

A crystal structure of the first 243 residues of γ (Domains I and II) solved with and without

nucleotides (53), shows a conformational change upon nucleotide binding, suggesting a

mechanism for binding to the clamp and ATP hydrolysis (Figure 1.3). In the crystal structure of

the complex (52), the subunits, together with and ′, are arranged in a heptameric complex

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resembling an opened ring in the order ′:1:2:3: (Figure 1.3). At each interface there is an

ATP binding site (52). Such a configuration suggests that upon ATP binding, the complex

undergoes a conformational change from a closed state (without ATP) to an open state (with

ATP) (53). The subunit is then free to interact with the clamp.

Figure 1.3 The process of loading the β clamp onto the primer-template DNA duplex.

ATP binds the γ complex, causing a conformational change from a closed state to an open state,

which allows the N-terminal domain of the δ subunit (dark blue) to bind to the β clamp. This

interaction disrupts the dimer interface of the β clamp, creating an opening for the primer-

template DNA duplex to enter. The bound ATP is then hydrolyzed, causing the γ complex to

relax back to its closed state. The δ subunit then releases the β clamp, re-establishing the dimer

interface.

The ′ subunit, the 33-kDa member of the complex encoded by the holB gene, acts as a

mediator between and (1). Although sequence and structure alignments of ′ and suggest

that these two subunits are homologous, ′ does not have a functional nucleotide binding domain,

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as shown in the crystal structure of the ′ subunit (56). This crystal structure shows that ′, like ,

consists of three consecutive domains organized in a C-shaped architecture. The first domain

consists of a sheet with five parallel strands surrounded by six -helices similar to the

nucleotide binding domain of RecA (56, 85). The ′ subunit contains a zinc-binding module

whose function is unknown but because it is found on what resembles a phosphate binding loop,

it may help couple DNA binding with ATP hydrolysis by the clamp loader (56).

The subunit, a 35-kDa product of the holA gene, is considered the “wrench” of the clamp

loader complex because its binding to the clamp causes a spring-like conformational change

(55). This allows the dimeric ring of the clamp to transition from its default closed state, where

both dimeric interfaces are intact, to an open state, where only one dimeric interface exists

(Figure 1.3) (55, 86-88). This spring-like mechanism facilitates loading of the clamp onto the

primer-template DNA duplex (2, 9, 11, 55). The “wrench”-like interaction between δ and the

clamp is shown in a crystal structure involving the N-terminal 140 residues of and a variant

form of the clamp that cannot dimerize (55). Attempts to crystallize with the full-length

clamp dimer have been unsuccessful (55). In fact, binds to the monomer form approximately

fifty-fold more tightly than to the dimer. The binding interface between these two subunits is

contained in a hydrophobic tip of and a hydrophobic pocket on the surface of the clamp that

is also known for binding other components of the replisome (55, 63, 89) and DNA polymerases

(90-93). When the structure of the monomer form of the clamp without was compared to

that with , a distortion of the curvature of the clamp that results in a ~15 Å opening can be

seen (55). Such an opening is enough to allow ssDNA into the center of the clamp (40, 55).

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The crystal structures of the clamp loader subunits suggest a multistep process for loading the

clamp onto a primed DNA strand (9, 11, 40), powered by the binding of two ATP molecules (54)

(Figure 1.3). When ATP binds to the closed ring-shaped complex, a conformational change

takes place disrupting the interaction between and ′. The subunit is then free to bind to the

hydrophobic pocket of the clamp dimer. This binding event distorts the dimer interface

allowing DNA to enter the clamp, creating an opened ring-like structure consisting of the opened

γ complex and clamp. Site-directed mutagenesis (94), electron microscopy (95), and X-ray

crystallography (41) experiments have shown that DNA can bind to the center chamber of the

complex. Once ATP is hydrolyzed, the dimer interface of the clamp is restored, allowing the γ

complex to relax back to its closed state. This causes the clamp loader to release its hold on the

clamp, the rate-limiting step of the clamp loading process (96). The clamp and primer-template

DNA duplex are then competent for polymerase loading (97).

The recent crystal structure that shows the clamp loader complex coupled to DNA (41) supports

the notched screw-cap model for clamp loading as described above. The structure shows that the

complex forms a right-handed spiral-like structure and is loaded onto dsDNA like a cap,

allowing ssDNA to exit through a slit formed by the complex. In this structure, the complex

does not recognize DNA via both strands of the primer:template complex as previously thought

(95, 98). Rather, recognition occurs on the phosphate backbone of the template strand alone, and

at just the 3′ nucleotide of the primer strand (41). This allows for both DNA and RNA primers to

be recognized, the mechanism of which was previously unclear (41, 99).

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1.3.2 The and Subunits

The and subunits, products of the holC and holD genes, respectively, are subunits of the

clamp loader complex (2, 9, 11, 100). These two subunits function during replication on the

lagging strand (22, 23). Because DNA polymerases replicate DNA only in the 5′ to 3′ direction,

the lagging strand must be replicated in a direction opposite to the movement of the replication

fork. This is accomplished by replicating DNA in ~1 kb fragments, called Okazaki fragments

(101). As a result, an abundance of ssDNA is present and coated with SSB (Figure 1.1). The

and subunits help to coordinate replication on the lagging strand (22, 23). The subunit acts

as a mediator between the complex and by binding the collar domains (Domain III) of the

and subunits (41, 57). The subunit binds to the C-terminal domain of SSB (23), thereby

coupling it to the replisome and allowing the clamp loader complex to be in close proximity to

the primer-template DNA on the lagging strand (58). Together, the and subunits constitute a

tightly held complex that increases the affinity of and for and ′ (57). The subunit also

serves to increase affinity of the clamp loader for the β clamp in the presence of ATPγS (24).

1.3.3 The Clamp Subunit

Once it is loaded onto the primer-template DNA duplex, the clamp (dnaN) has two specific

roles. It tethers the polymerase to the DNA and contributes to the mobility of the polymerase on

the DNA strand. The clamp, a ring-shaped homodimer (Figure 1.4) (61, 62), is the major

contributor to processivity (1), by allowing the polymerase to maintain close contact with the

DNA. In order to facilitate processive DNA synthesis, the clamp must remain bound to the DNA

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with or without the polymerase present, which has been shown (59, 102). Other studies show that

the clamp can remain on a circular plasmid two to three times longer than the time it takes for

cells to divide (60). With the use of single molecule fluorescence spectroscopy, it was found that

the diffusion constant for the clamp is at least three orders of magnitude lower than for

diffusion through water. The clamp seems to be held at the 3′ end of the primer in the presence

of SSB (103). The relatively slow motion of the clamp may be due to the attractive interactions

of positively charged residues on the inside of the clamp that come in contact with the negatively

charged phosphate backbone of the DNA (103, 104).

Figure 1.4 Residue substitutions in the β clamp that are implicated in interactions with

UmuD (left), UmuD′ (middle) and α subunit of Pol III (right) (105).

Positions in green are important to the interaction between the β clamp and all three proteins

listed above. Positions in purple exhibit only a modest effect. Substitutions that result in an

increase or decrease in the affinity of UmuD and UmuD′ for the β clamp by formaldehyde or

glutaraldehyde cross-linking are shown in red. Residue Lys74 shown in grey (left) cross-links to

UmuD using formaldehyde. The hydrophobic channel is shown in brown (residues Leu177,

Pro242, Val247, Val360, Met362) (55) (106), while the rim interaction residue Leu98 is shown

in black. Structures were generated using VMD (107) and coordinates for β (2POL) from the

PDB (61).

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Binding experiments of the clamp with DNA pol III and other components suggest that the

same hydrophobic region on the surface of to which δ binds is also responsible for binding

DNA pol III and other DNA polymerases (55, 63, 90-93, 105, 108, 109). It has also been

suggested that the DNA pol III C-terminus binds to the clamp (see below) and binds . These

observations suggest that the polymerases, , and compete with one another for binding to the β

clamp, creating a mechanism for polymerase loading and switching on the β clamp (46, 50, 63,

110).

An internal binding site ( residues 920-924), rather than the 20 C-terminal residues, was shown

to be responsible for the interaction between the clamp and (28). Replacement of all residues

in this internal binding site eliminated binding to the clamp, but binding between the subunit

and was not affected. When an analogous set of mutations was made in the C-terminal binding

site of , the β clamp still showed affinity for the α subunit (28). In fact, participated in

processive replication even when the entire C-terminal binding site was removed. The absence of

the C-terminal peptide, however, specifically effected the interaction of with . These findings

suggest that the clamp does not bind to the C-terminus of , but instead to an internal site. This

discrepancy might be due to the use of an variant with a relatively large C-terminal truncation

in the previous study (28, 50), rather than site-directed mutant variants or more modest deletions

(28).

There is also evidence that two different polymerases can simultaneously bind to the clamp. The

subunit, a homodimer, has two hydrophobic pockets per functional protein, thus allowing it to

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bind two DNA polymerases (11, 105, 111, 112). Such a situation allows replication to alternate

between the two DNA polymerases without the need for dissociation from the β clamp. This

“toolbelt” hypothesis allows for high processivity, even under conditions where multiple

polymerases are used. The ability of the clamp to bind both DNA pol III and pol IV (a Y family

polymerase) was investigated using fluorescence resonance energy transfer (FRET). Proximity

of the pol III α subunit and pol IV was detected in a β-clamp-dependent manner, providing

experimental evidence that two different DNA polymerase molecules can simultaneously bind to

the β clamp (112). The crystal structure of with the C-terminal little finger domain of pol IV

(106) showed that the pol IV polymerase domain is angled off to the side providing enough room

for another polymerase, such as DNA pol III, to bind. Modeling the full length structure of Dpo4

(113) (a Pol IV homolog from Sulfolobus solfataricus), containing a primer-template duplex and

incoming nucleotide, onto that of the little finger structure of E. coli pol IV with the clamp,

showed that when bound in this position, the polymerase likely does not have access to the DNA

strand (106). The little finger domain can likely undergo a conformational change (106),

positioning the polymerase onto the DNA substrate.

Another model for polymerase switching is “dynamic processivity” (114). This model involves

polymerase replacement without affecting apparent overall processivity. Such a scheme was

observed during bacteriophage T4 DNA replication (114). The addition of a catalytically inactive

variant D408N of gp43, the T4 DNA polymerase, to an active replication fork, arrested

replication while still retaining wild-type-like affinity for DNA and the clamp (gp45). This

observation suggested that the active polymerase is quickly (<1 min) replaced by the inactive

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variant (114). This dynamic processivity of polymerases implies that multiple replicative

polymerases may be required to replicate normal, undamaged DNA.

1.3.4 The Subunit

Although similar to the subunit, the role of the subunit is distinct from the remainder of the

complex. As a central component of the DNA pol III replisome, coordinates replication on both

strands by connecting the subassemblies of the core and clamp as τ binds to the polymerase

(48) and the helicase DnaB (45, 48), and is part of the clamp loader complex (57). Numerous

distinct roles have been assigned to , as summarized in a review (9). The roles of the subunit

in replication are to: 1) coordinate replication on both strands; 2) bind to DnaB; 3) prevent

premature removal of the clamp; and 4) function in the processivity switch.

When DNA polymerase III′ (core + τ) was first isolated (21), it was observed that two

polymerases were coupled by two subunits, suggesting that may be a key factor in

coordinating replication (Figure 1.1). This hypothesis was tested by varying the concentration of

(42). At low concentrations of , shorter DNA fragments were observed upon agarose gel

electrophoresis analysis of replication reaction samples (42). These results suggest that the two

polymerase cores must be coupled through in order to effectively replicate both the lagging and

leading strands.

DNA pol III binds through the C-terminal domain (28, 50) with an equilibrium

dissociation constant (KD) of 4 nM (48). The binding site on was determined to be at the C-

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terminal domain (45), which is not part of (Figure 1.2B). Along with determining the NMR

solution structure for this domain (51), combinatorial binding studies were conducted to

determine which residues bind to (49). It was concluded that the 18 C-terminal residues of τ

are required for binding to α (49).

Four different reconstituted clamp loader complexes, γ3', 1γ2', 2γ1', 3',

have similar rates of loading the clamp onto DNA (10). The complex containing 3 may

coordinate three DNA polymerases at the replication fork. A “triple-polymerase” model has been

proposed in which two of the pol III cores function on the lagging strand to synthesize Okazaki

fragments. Alternatively, one pol III core is utilized on the lagging strand with the third pol III

core held “in reserve” off of the DNA (10). The latter model suggests a possible switching

mechanism between high and low fidelity DNA polymerases (10).

The affinity of the subunit for DnaB (45) also seems to affect the rate at which the replication

fork proceeds (8, 43). DnaB, a hexameric helicase, unwinds DNA ahead of the fork while

encircling only the lagging strand (Figure 1.1) (8). Without the replisome, the helicase unwinds

DNA at a rate of approximately 35 nt/s, similar to that in the presence of the complex without .

When is added, the rate increases to at least 400 nt/s, approaching that of DNA pol III (43, 45).

The subunit may also indirectly prevent the premature removal of the clamp by the

complex, thereby maintaining processivity. The length of DNA produced in the absence of τ is

directly proportional to the concentration of and inversely proportional to the concentration of

the clamp loader complex (44). This suggests that the clamp removal function is inhibited

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during normal replication in the presence of the γ complex, allowing the clamp to stay on the

DNA.

Discontinuous replication of the lagging strand requires that DNA pol III must constantly

dissociate from and re-associate with different β clamps. Such a cycle is known as the

processivity switch and is thought to involve (46). It has been shown that the polymerase core/τ

complex must complete the newly formed strand, leaving only a nick, before the switch can be

activated (46). In such a scenario, loses affinity for when primed DNA is present. Then when

replication is completed, gains affinity for , releasing from the clamp (46). The ssDNA

binding function of α also appears to play a role in this process (110).

1.4 The Single-Stranded DNA Binding Protein, SSB

E. coli SSB plays a significant role in DNA replication, recombination, and repair by binding

ssDNA present during these DNA processing events, preventing ssDNA from forming secondary

structures and protecting the ssDNA from chemical and nucleolyitc attacks (115-117). SSB is a

homo-tetramer with a D2 axis of symmetry (118). Each monomer contains an N-terminal

globular domain and a disordered C-terminal tail (119).

The N-terminal globular domain of SSB contains an oligonucleotide/oligosaccharide-binding

(OB) fold that binds ssDNA via stacking interactions with one phenylalanine (F61) and two

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tryptophan (W41 and W55) residues of SSB (120-125). ssDNA binds SSB by wrapping around

the homo-tetramer in two binding modes: (SSB)35 and (SSB)65 (126). In the (SSB)35 binding

mode, ssDNA only wraps around two monomers of the homo-tetramer, favoring high

cooperativity. On the other hand, the (SSB)65 binding mode wraps around all four monomers and

favors limited cooperativity (126).

In addition to binding and protecting ssDNA, SSB also serves as a hub for at least 15 proteins,

such as proteins in homologous recombination, DNA pol II and pol V in damage tolerance, and

the χ subunit of DNA pol III in replication, involved in numerous DNA processing pathways

(127). Most of these proteins have been found to bind the C-terminal tail suggesting that SSB

uses this tail to facilitate interactions with other proteins involved in DNA maintenance (128).

The temperature sensitive allele ssb-113 is associated with the mutation P177S (129) and impairs

DNA replication at temperatures higher than 30°C (130, 131). The P177S mutation has been

shown to disrupt the interaction with proteins that bind this C-terminal tail (127).

SSB, as well as protecting ssDNA present at the replication fork, also has been observed to

directly impact replication activity of DNA pol III. SSB increases processivity of the polymerase

when all the subunits of DNA pol III are present. In contrast, when only the core subunits are

present, SSB inhibits replication (13). This inhibition is alleviated when the χ subunit of the

clamp loader complex is present due to a direct interaction between χ and the C-terminal tail of

SSB (22, 132-134).

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1.5 DNA Damage disrupts DNA Replication

DNA pol III function requires finely tuned interactions of multiple proteins for efficient and

accurate DNA replication. When this complex encounters non-canonical DNA structures,

including DNA damage, it is not equipped to replicate them. DNA damage is ubiquitous, arising

from numerous exogenous and endogenous sources. For example, it is estimated that 10,000

abasic sites are formed per human cell per day (135). The outcome of the replisome encountering

DNA damage in the template may depend on whether the damage is encountered during leading

strand or lagging strand synthesis, but typically the rate of progress of replication is decreased

(136, 137). A lesion in the leading strand has been observed to slow progression of the

replication fork, but was not observed to interfere with lagging strand replication (138). On the

other hand, a lesion in the lagging strand does not block overall progression of the replication

fork. Instead, the lagging strand DNA polymerase appears to re-initiate downstream of the lesion

at the next Okazaki fragment, leaving a gap (138-141). Indeed, it has been shown that replication

can restart downstream of obstacles, even in the case of leading strand synthesis (142).

1.6 Specialized DNA Polymerases facilitate DNA Damage Tolerance

In E. coli and some other bacteria, DNA damage and other stresses lead to induction of the SOS

response (135). Stalling of DNA replication at damaged sites results in the accumulation of

single stranded DNA (ssDNA). RecA polymerizes on the ssDNA, forming a nucleoprotein

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filament that serves as the inducing signal for the SOS response. As the result, the expression of

at least 57 genes is induced (143, 144). SOS-regulated genes code for proteins involved in

regulation of cell division, nonmutagenic repair of chemically modified DNA or in damage

tolerance mechanisms, which can be mutagenic or error prone (Figure 1.5) (135, 143, 145, 146).

Figure 1.5 Regulation of SOS induced genes after DNA damage.

The SOS response is induced by the formation of a RecA nucleoprotein filament on single

stranded DNA (RecA*). This stimulates the auto-proteolysis of the LexA repressor which leads

to the induction of at least 57 genes. Among these genes are Y family polymerases pol IV (DinB)

and pol V (UmuD′2C). UmuD2 undergoes RecA* facilitated cleavage of its N-terminal 24 amino

acids to yield UmuD′2, the form that is active in translesion synthesis. Lon and ClpXP proteases

play a role in regulating the levels of UmuD2, UmuD′2, and UmuC in the cell. ClpXP also

specifically targets UmuD′ in UmuDD′ heterodimers (not shown).

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Three of the five known E. coli DNA polymerases are under SOS inducible regulation (145,

147). These SOS inducible DNA polymerases are pol II (polB), pol IV (dinB), and pol V

(umuDC; UmuD′2C). The latter two belong to the Y family of DNA polymerases, which are

characterized by their ability to perform translesion synthesis (TLS) on damaged DNA

templates, as well as their relatively low fidelity on undamaged DNA (148). Y family DNA

polymerases also lack intrinsic 3'-to-5' exonucleolytic proofreading and exhibit low processivity

(145, 148, 149).

Although high-resolution structures of E. coli Y family polymerases have not yet been

experimentally determined, the structures of Y family polymerases from Sulfolobus solfataricus

and Sulfolobus acidocaldaricus homologs provide insights into their function (113, 150, 151).

While there is no obvious sequence homology between replicative and Y family DNA

polymerases, the crystal structures of the latter reveal a similar right-hand structure of the

catalytic domain consisting of thumb, palm, and finger domains, common to other DNA

polymerases. Another domain, the little finger domain, is present in the Y family polymerases,

providing additional DNA binding contacts in the major groove (113, 148). This domain may be

responsible for both substrate specificity and processivity (152). Moreover, the O helix that is

responsible for high fidelity in the replicative polymerases (153-155) is not present in Y family

polymerases, suggesting a structural basis for the low fidelity of Y family DNA polymerases

while replicating undamaged DNA. The specialized ability of Y family polymerases to replicate

damaged DNA has been attributed to their loose, flexible active sites that accommodate aberrant

DNA structures (113, 148, 151). In addition, Y family polymerases have fewer contacts with

their DNA substrates than replicative DNA polymerases (113, 151). Although the crystal

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structures show that the catalytic domains of Y family polymerases have similar overall folds,

these polymerases exert different efficiencies and fidelity in bypassing various DNA lesions

(148, 156).

1.6.1 Regulation of Y Family DNA Polymerases

Expression of the umuDC and dinB gene products is negatively regulated by the LexA repressor

as part of the SOS transcriptional response. LexA binds to a sequence in the operator region of

the genes (135, 157, 158). Derepression of the umuDC and dinB operons occurs when the RecA

protein binds to single-stranded regions of DNA that develop at replication forks that are stalled

by DNA damage (159). The RecA/ssDNA nucleoprotein filament serves as a coprotease to

facilitate cleavage of the LexA repressor (Figure 1.5). As the cellular concentration of LexA

diminishes, the genes whose expression is normally repressed by LexA are transcribed (135).

The umuDC genes are among the most tightly regulated SOS genes; the equilibrium dissociation

constant (KD) is 0.2 nM for LexA binding to the “SOS-box” in the promoter region (157). In

comparison, the KD values for LexA binding to the “SOS-boxes” of the recA and lexA genes are

estimated to be 2 nM and 20 nM, respectively (160). Immunoblotting assays have shown the

cellular steady-state levels of UmuD to be ~180 copies per uninduced cell and ~2400 copies per

cell under SOS induction (161). A single protein in a compartment with the volume of a typical

E. coli cell is present at a concentration of ~1 nM. The level of UmuC is approximately 12-fold

lower than UmuD with about 15 molecules per cell in the absence of induction and ~200

molecules of UmuC per cell under SOS induced conditions (161). There are ~250 molecules of

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DinB per cell in the absence of induction and ~2500 molecules of DinB per cell after treatment

with the DNA damaging agent mitomycin C (162). It should be noted that the dinB gene is also

present on the E. coli F′ episome, and expression levels of DinB from the episome under

uninduced and induced conditions are approximately three-fold higher than from the

chromosome (162). Expression of the umuDC genes initially produces UmuD (139 amino acids)

which undergoes a RecA/ssDNA-stimulated autodigestion reaction after induction resulting in

UmuD' (115 amino acids) (Figure 1.5 and 1.6) (163, 164). UmuD is the predominant species for

the first approximately 20-40 min after SOS induction, after which UmuD′ is the predominant

species (165). UmuD proteins exist in solution as UmuD2 and UmuD'2 homodimers as well as

the UmuD-UmuD' heterodimer, which is more stable than either of the homodimers (166-169).

The Kd for UmuD2 dimerization is estimated to be in the low-pM range, so UmuD is likely to be

present in the cell as a dimer under most conditions (170, 171).

Figure 1.6 Model of full-length UmuD (172) and crystal (169) and NMR (168) structures of

UmuD′.

UmuD model shown in the trans, elbows down conformation (left). Crystal structure (middle)

and NMR structure (right) of UmuD′ in trans conformation. The N-terminal arms of UmuD′ are

cleaved between Cys24 and Gly25. Residues 1-24 are shown in magenta; residues 25 to 40 are

shown in blue. Active site Ser60 and Lys97 are highlighted in red and green, respectively.

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SOS-induced mutagenesis is also regulated at the post-translational level. UmuD is functionally

inactive for facilitating TLS until it undergoes RecA/ssDNA-mediated cleavage to generate

UmuD' (164, 173, 174). Full-length UmuD also inhibits -1 frameshift mutagenesis by DinB

(175). Efficient cleavage of UmuD in vitro and in vivo was observed at elevated levels of

activated RecA, suggesting that TLS likely occurs when cells are under more severe

environmental stress (161, 173). The removal of the UmuD N-terminal 24 amino acids through

the cleavage of the Cys24-Gly25 bond occurs via an intermolecular pathway, that is, one

protomer of the dimer acts as an enzyme, while the other is the substrate (176). The crystal

structure of UmuD'2 revealed that the active site, consisting of conserved serine (Ser60) and

lysine (Lys97) residues, is found at the end of a cleft within the C-terminal globular domain of

the protein and these residues are poised for cleavage (Figure 1.6) (169). In the NMR structure

of UmuD'2 Ser60 and Lys97 are further apart and not correctly oriented for catalysis. It has been

suggested that the crystal structure of UmuD2 mimics the effect of the RecA/ssDNA

nucleoprotein filament as it serves to realign these residues, thereby activating UmuD2 for self-

cleavage (168, 177).

The two different forms of UmuD provide a temporal switch between accurate and mutagenic

phases of the cellular response to DNA damage (165, 178, 179). The combination of uncleaved

UmuD and UmuC specifically decreases the rate of DNA replication and increases resistance of

cells to killing by UV radiation (165, 180). Uncleaved UmuD2C improves DNA damage survival

by allowing time for error-free repair mechanisms to act before the combination of cleaved

UmuD'2 and UmuC (UmuD'2C, pol V) initiates potentially error-prone TLS (165). The

combination of UmuC and noncleavable UmuD (S60A) significantly delayed recovery of cell

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growth after UV radiation (165, 179). Therefore, a model for a umuDC-dependent DNA damage

checkpoint in E. coli was proposed wherein a delay in DNA synthesis provides time for error-

free nucleotide excision repair to remove DNA lesions. TLS is then enabled by the presence of

UmuD' (181-183). This model suggests that the different umuD gene products, in combination

with UmuC, are involved in distinct survival pathways after UV damage.

Increasing UmuD'2C protein complex concentration was found to antagonize RecA-mediated

recombination of a UV-damaged gene (184); this effect was also observed in vitro (185). In the

proposed model, high concentrations of the UmuD'2C proteins induce replisome switching from

recombination to SOS mutagenesis. Indeed, the UmuD′2C complex has been shown to bind

directly to the RecA/ssDNA filament and could disrupt the DNA pairing activity of RecA (186,

187). Notably, in the presence of homologous DNA sequences, homologous recombination

repair is more prevalent than TLS in responding to DNA damage (188).

The mutagenic potential of Y family polymerases may be further regulated by preferential

formation of heterodimers between UmuD and UmuD', thereby depleting the cell of

mutagenically active UmuD' homodimers (166). UmuD' is degraded by the ATP-dependent

protease ClpXP while in a heterodimeric complex with UmuD (189, 190). Formation of

UmuDD' heterodimers in preference to mutagenically active UmuD' homodimers therefore

specifically targets UmuD' for proteolysis. UmuD also targets its UmuD homodimer partner for

proteolytic degradation by ClpXP (191). The ATP-dependent serine protease Lon is responsible

for the degradation of both UmuD and UmuC proteins in vivo (192). Targeted proteolysis of the

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umuD and umuC gene products is one mechanism for returning protein levels to their uninduced

state.

1.6.2 Structural dynamics of UmuD and UmuD′

The umuD gene products interact with multiple replication factors such as polymerases UmuC

(as UmuD′2C, pol V), DinB (pol IV) and components of the pol III holoenzyme. The latter

include the polymerase subunit α, proofreading subunit ε, and the processivity clamp β (161,

170, 172, 175, 193, 194). These interactions are due in part to the relative flexibility of full-

length UmuD and its UmuD′ cleavage product as shown biochemically and by X-ray

crystallography, nuclear magnetic resonance spectroscopy (NMR) and circular dichroism (CD)

(168-170). The cleaved form UmuD′ contains disordered N-terminal arms that expose the C-

terminal globular domain to solvent upon cleavage, while in full-length UmuD, the arms are

more stably bound to the globular domain (168, 169). Therefore, UmuD and UmuD′ make

specific contacts that facilitate a variety of protein-protein interactions (168, 170, 193, 195).

The crystal structure of UmuD′ reveals extended N-terminal arms (residues 25-39) and a

globular C-terminal body (residues 40 to 139) that contains the catalytic dyad Ser60 and Lys97

(169). Although two dimer interfaces (designated as molecular and filament) were observed in

the crystal structure, NMR and cross-linking experiments support the conclusion that the so-

called filament dimer interface is the form present in solution (Figure 1.6) (168, 169, 195-200).

However, there is evidence that the filament structure may be biologically relevant (196). To

date, there is no high resolution structure of the UmuD2 homodimer. Cross-linking studies of a

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series of single-cysteine derivatives of UmuD are consistent with the UmuD2 homodimer

interface resembling the interface of the UmuD'2 homodimer, involving contacts between the C-

termini of the monomers and intermolecular interactions between Asn41 and Leu44 of α helix 1

(168, 171, 200). NMR experiments also suggest that the UmuDD′ heterodimer most closely

resembles the UmuD2 homodimer (168). Dimerization appears to be important for biological

activity, as UmuD' variants that resulted in decreased UV-induced mutagenesis also have severe

deficiencies in their abilities to form homodimers in vivo (197, 201, 202).

Four models of the UmuD homodimer have been generated from NMR, Electron Paramagnetic

Resonance (EPR), and cross-linking studies, and by homology to LexA (168, 172, 203, 204).

One model shows UmuD with the N-terminal arms in trans with the elbows down, where the N-

terminal arm of one monomer folds down across the C-terminal body of the adjacent monomer

and crosses the catalytic site (Figure 1.6). Each UmuD monomer cleaves the N-terminal arm of

its partner at Cys24-Gly25 (172). A trans, elbows up model positions the arms along the outer

edge of the globular domains. Two cis versions with elbows up and elbows down suggest that

each N-terminal arm could bind over its own globular domain (172). The N-terminal region

(residues 1-14) is likely to be in a random extended conformation. Cross-linking and chemical

modification experiments suggest that the trans, elbows down conformation of the N-terminal

domain is the most prevalent in solution (172, 203). However, given the dynamic nature of

UmuD, all four conformations may be physiologically relevant (170, 172).

Circular dichroism (CD) spectroscopy simulating physiological conditions detected random coil

conformations for both UmuD dimers (170), rather than the -sheet-rich structure determined by

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X-ray crystallography and NMR spectroscopy (168, 169, 195). At higher salt concentration both

UmuD and UmuD′ dimers have more typical -sheet appearance. Thus, the umuD gene products

belong to the group of intrinsically disordered proteins (IDPs) (205). Like their IDP counterparts,

UmuD dimers are capable of making a remarkable number of specific protein-protein contacts.

It has been shown that UmuD and UmuD′ interact with the , , and ε subunits of DNA

polymerase III (193). UmuD interacts less strongly with the subunit in vitro than cleaved

UmuD' (193). Moreover, uncleaved UmuD interacts more strongly with the clamp than

cleaved UmuD' as observed by affinity chromatography (193). Different interactions of UmuD

and UmuD' with the clamp suggest that these interactions regulate how the umuD gene

products access the replication fork. Overexpression of the subunit or the clamp inhibits

cleavage of UmuD to UmuD' in vivo, further supporting the specific interactions between the

pairs of proteins (193). It has also been found that overexpression of the clamp reduces UV-

induced mutagenesis (206).

1.6.3 UmuD-Beta clamp interactions

To date, interactions between the umuD gene products and the β clamp have been studied in

much more detail than other interactions involving the umuD gene products. Proteins that

interact with the β clamp, with the exception of UmuD and UmuD′, contain the eubacterial

clamp-binding motif (QL[S/D]LF) (207). UmuD contains a 14

TFPLF18

sequence within its N-

terminal arm (207). Although the motif lies in a region of UmuD that is important for its

interaction with the β clamp (194), the interaction does not depend on the sequence identity of

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the motif (172). That is, a UmuD variant containing mutations in this motif binds to the β clamp

with similar affinity as that of wild-type UmuD (see below) (172).

UmuD and UmuD′ affinity chromatography and in vitro cross-linking studies confirm that the β

clamp has a higher affinity for UmuD than UmuD′ (194). However, it has been shown that both

the N-terminal arms and C-terminal globular domains of UmuD are important for interaction

with the β clamp (194). UmuD lacking its N-terminal nine residues is proficient for interactions

with the β clamp, while UmuD lacking the N-terminal 19 residues results in reduced

formaldehyde cross-linking to β (194). The UmuD variant UmuD-3A (T14A L17A F18A), a

non-cleavable variant with mutations of the most conserved residues of the TFPLF motif,

possesses some of the biological functions of the cleaved form UmuD′. Although the Kd values

for interaction of the β clamp with UmuD (5.5 +/- 0.8 μM) and UmuD-3A (6.1 +/- 0.5 μM) are

similar, their interactions with the β clamp may be different, as observed by intrinsic tryptophan

fluorescence of the β clamp (172). Tryptophan fluorescence is a relatively sensitive probe of the

microenvironment. The single tryptophan of the β clamp is located on a flexible loop between

domains I and II of β, and thus is a sensitive reporter of conformational changes (61, 172). The β

clamp tryptophan fluorescence differed dramatically upon UmuD vs. UmuD-3A binding,

suggesting they have different binding modes (172).

UmuD, UmuD′, the α catalytic subunit, UmuC, DinB and clamp loader all interact with the β

clamp around the β clamp hydrophobic pocket, approximately defined by residues Leu177,

Pro242, Val247, Val360, Met362 (Figure 1.4) (52, 90, 93, 105, 106). UmuD, UmuD′ and the α

subunit interact with overlapping regions of β, suggesting that there may be competition for

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binding (Figure 1.4) (193). This implies that UmuD plays a regulatory role following the SOS

response, interacting with components of Pol III, interfering with α binding to β, slowing

replication and allowing time for error-free repair mechanisms to act (165, 193). It is also

possible that α and UmuD or UmuD′ bind the homodimeric β clamp simultaneously. A model

has been proposed in which cleavage of UmuD to form UmuD′ reduces binding to the β clamp,

thereby releasing the DNA damage checkpoint and enabling translesion synthesis (208).

1.7 DNA Polymerase Switching

Replicative DNA polymerases are unable to copy damaged DNA under most circumstances

(209, 210). In the polymerase-switching model (111, 112, 211, 212), a lesion blocks the progress

of the replicative DNA polymerase at the replication fork, and translesion polymerases act to

allow replication to proceed (Figure 1.7). Since the SOS inducible polymerases are characterized

by low processivity and low-fidelity replication, specialized polymerases must subsequently be

replaced by replicative polymerases to restore efficient and accurate DNA replication.

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Figure 1.7 Polymerase switching in response to DNA damage.

Replicative DNA polymerases (green) are generally unable to copy damaged DNA. A

polymerase switch occurs allowing a TLS polymerase (orange) access to DNA. The TLS

polymerase synthesizes DNA opposite the lesion and far enough beyond it that the replicative

polymerase can resume synthesis without disruption due to the lesion. In eukaryotes, there is

evidence that two different TLS polymerases act in a stepwise fashion to insert nucleotides

opposite the lesion and then extend the primer beyond the lesion (213).

1.7.1 Replisome Dynamics

Elevated levels of UmuD and UmuC inhibit DNA replication, a phenomenon suggested to

represent a primitive DNA damage checkpoint (165, 180). DinB (pol IV) also interferes with

replication fork progression both in vitro and in vivo, and its overexpression inhibits cell growth

(212, 214). Neither DinB catalytic activity nor its canonical β-clamp binding motif are required

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for inhibition of replication (214). Both pol II and DinB inhibit replication fork progression by

altering the speed of the DnaB helicase (215). In this case, the β-clamp binding motif is required

for DinB to occupy the replisome and slow the helicase (215). This decrease in helicase velocity

allows time for accurate DNA repair processes to take place while maintaining the overall

structure of the replication fork (215). Taken together, these observations suggest a high degree

of plasticity in the replisome as well as parallels between the physiological effects of pol IV and

pol V on the replication fork.

The clamp binds to, and increases the processivity of, all five known E. coli DNA polymerases

(1, 108, 216) and is important for the lesion-bypass activity of UmuD′2C (90, 91, 93). Both

UmuD and UmuD′ interact with the β clamp and the α and ε subunits of pol III (193). In general,

the clamp-binding proteins possess a canonical peptide motif that binds to the hydrophobic

channel on the clamp (109, 207), suggesting that they compete for the same binding site.

Extensive analysis of DNA polymerase binding to site-directed mutants of the clamp show that

the different polymerases have partly, but not completely, overlapping sites of interaction on the

clamp (217-219). Based on the co-crystal structure of the little finger domain of DinB with the

clamp, a physical basis for recruitment of Y family polymerases to the replisome was proposed

(106). Two interfaces between the DinB little finger domain and the clamp were identified.

One is a peptide-protein interaction involving the extended C-terminal tail of the DinB little

finger domain and hydrophobic channel, or “cleft”, on the surface of the clamp (106). A

second interaction was observed between surface loops of the DinB little finger (residues 303-

305) and the outer rim of the clamp at the dimer interface (residue 98) (106). Modeling of the

entire S. solfataricus DinB-ortholog Dpo4 protein onto the structure of the DinB little finger

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domain showed that, when bound in this position, DinB would likely not have access to a linear

DNA duplex (106). Therefore, DinB could have two modes of binding to the clamp: a ‘locked-

down’ conformation with no access to DNA, and a ‘tethered’ complex attached to the clamp

via the C-terminal canonical clamp binding motif, which would allow interactions with DNA

(106). By analogy, mutations that disrupt the proposed clamp outer rim interaction of UmuC

result in increased UV-induced mutagenesis, presumably because the ‘lock’ is released, giving

UmuC more access to DNA (90). Recent crystal structures of Dpo4 show that it also adopts

multiple conformations whether in the apo form, bound to DNA or bound to the sliding clamp

(220). Specifically, the little finger rotates around the linker region and adopts different

conformations depending on the presence of different binding partners of Dpo4. While the Dpo4

little finger domain makes additional contacts with the clamp beyond the canonical interaction

motif (PIP-box), unlike DinB the Dpo4 little finger domain lacks interactions with the outer rim

of the clamp.

1.7.2 Polymerase Switching: Tool-Belt and Active Exchange Models

The multiple conformations and flexibility of polymerase binding to the clamp support the

‘tool-belt’ model of polymerase switching (90, 93, 106, 112, 211), in which several polymerases

simultaneously attach to the clamp. Depending on the DNA substrate, either a replicative or a

translesion polymerase is given access to the DNA. The proposed triple polymerase replisome

provides another possible mechanism for efficient switching between high- and low-fidelity

polymerases (10). The observed tilt angle of the clamp on DNA may also facilitate polymerase

switching (104). It was recently reported that only one of the two possible hydrophobic channels

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that are sites of polymerase interaction on the β clamp is required for switching between pol III

and DinB (221). This result challenges the “tool-belt” model (221). Other studies suggest an

active exchange model in which one polymerase readily displaces another at the replication fork

(114).

DNA replication assays reveal the exchange of the replicative pol III and TLS pol V on DNA in

the presence of DNA damage (111, 222). The pol III holoenzyme replicates up to the nucleotide

position preceding the damaged base, but not beyond it. Through contacts between their minor

groove recognition domain and the DNA, replicative DNA polymerases sense distortions in the

DNA within the last four to five nucleotides replicated (223-225). In agreement with these

structural studies of other replicative polymerases, it has been experimentally shown that pol III

requires the primer to be four to five nucleotides beyond the lesion for resumption of efficient

replication (111). If the primer is not extended sufficiently beyond the lesion and pol III has

access to the DNA, the proofreading subunit ε will degrade the primer (111). In the presence of

DNA damage, the SOS response is induced and RecA coats ssDNA. Pol V binds to RecA and

the clamp and inserts nucleotides opposite the lesion. The less constrained active site of pol V

permits insertion and extension of the 3' terminus of the primer beyond the lesion. Pol V

synthesizes a ‘TLS patch’ ranging from 1 to 60 nucleotides, averaging 20 nucleotides in a single

binding event (111, 222). Once pol V synthesizes a TLS patch of at least four nucleotides, the

pol III holoenzyme is able to efficiently resume DNA replication even in the presence of a

RecA/ssDNA nucleoprotein filament (111).

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There is growing genetic evidence that multiple polymerases act during replication and in lesion

bypass (226-230). It was hypothesized that SOS inducible polymerases II, IV, and V alter the

fidelity of DNA replication by interfering with the cellular functions of pol I and III. This was

tested by exploiting the observation that each polymerase leaves a unique mutagenic ‘fingerprint’

when copying DNA (226). The spectrum of mutations in the rpoB gene arising in various ΔmutL

strains was measured (226). Deletion of mutL provides a genetic background deficient in

postreplicative mismatch repair to allow determination of actual polymerase-specific

misincorporation events, rather than simply assaying mutations that escape repair. Furthermore,

polymerase expression levels were modulated using strains with mutations in recA and lexA

(226). Analysis of the rpoB genes in strains with deletions of different combinations of

polymerases revealed changes in the spectrum of mutations. This result was interpreted as

evidence that E. coli DNA polymerases compete for access to genomic DNA, thereby promoting

or suppressing mutagenesis (226). Specifically, multiple spontaneous transversion mutations are

due to pol V or to the combined action of pol IV and pol V (226). Moreover, the chromosomally

encoded levels of pol V are the limiting factor for the production of the mutations and even

modest low-level expression causes an increase in transversion at specific hot spots. Facile

switching between the five DNA polymerases of E. coli during genome replication suggests that

spontaneous mutations arise due to the interactions of multiple polymerases (226).

Additional evidence for switching between pol III and pol V on UV-damaged DNA came from a

study revealing that strains harboring variants of E. coli pol V with mutations of F10 or Y11 (the

steric gate residue) display hypersensitivity to UV light and dominant negative genetics (230).

The steric gate residue has been shown to prevent incorporation of ribonucleotides by sterically

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occluding the 2'-OH moiety in the Y family polymerases (231, 232). The dominant negative

character of umuDC Y11A is suppressed by disruption of dnaQ, the gene encoding the ε

proofreading subunit (Table 1.1). It seems likely that pol V Y11A is recruited to damaged DNA

and prevents other DNA polymerases from accessing the replication fork. The steric gate

variants of pol V (Y11A) and pol IV (F13V) conferred on a wild-type E. coli strain extreme

sensitivity to both nitrofurazone and UV radiation (230, 233). Considering that pol IV copies N2-

furfuryl-dG lesions efficiently and accurately (233), this finding suggest that the pol V steric gate

variant prevents another Y family polymerase from accessing damaged DNA.

1.7.3 Gap-filling Model

Several studies have suggested that lesion bypass does not occur at the replication fork, but at

gaps that are left by the replication machinery (141). This model is supported by the observation

that the rate of replication recovery after DNA damage is independent of the presence of pol IV

or pol V (234, 235). Moreover, as discussed above, lesions in the lagging strand do not slow the

overall rate of replication, but lead to re-initiation downstream of the lesion, leaving a gap (138-

140). Finally, it has been observed that β clamps can be left behind when the polymerase

dissociates from DNA (102), possibly as an aid to recruitment of other replication factors,

including Y family polymerases. The observation that Rev1, a Y family polymerase in yeast, is

upregulated in the G2-M transition of the cell cycle, rather than in S phase when most DNA

replication occurs, is also consistent with this model (236). Ultimately, the two models of

coordinated polymerase switching and gap filling are not mutually exclusive. The specific

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mechanism a particular cell utilizes likely depends on the type of lesion encountered and the

conditions in the cell at that time.

In this work, we investigate the interactions between the α subunit of DNA pol III, the single-

stranded DNA binding protein SSB, and UmuD. Overall, we show that a network of protein-

protein and protein-DNA interactions modulate DNA replication under normal cellular

conditions and in response to DNA replication stress.

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221. Heltzel, J.M., Maul, R.W., Scouten Ponticelli, S.K., and Sutton, M.D. (2009) A model for

DNA polymerase switching involving a single cleft and the rim of the sliding clamp.

Proc Natl Acad Sci USA, 106, 12664-12669.

222. Friedberg, E.C., Lehmann, A.R., and Fuchs, R.P. (2005) Trading Places: How do DNA

polymerases Switch during Translesion DNA Synthesis? Mol Cell, 18, 499-505.

223. Hsu, G.W., Kiefer, J.R., Burnouf, D., Becherel, O.J., Fuchs, R.P., and Beese, L.S. (2004)

Observing translesion synthesis of an aromatic amine DNA adduct by a high-fidelity

DNA polymerase. J Biol Chem, 279, 50280-50285.

224. Johnson, S.J., Taylor, J.S., and Beese, L.S. (2003) Processive DNA synthesis observed in

a polymerase crystal suggests a mechanism for the prevention of frameshift mutations.

Proc Natl Acad Sci USA, 100, 3895-3900.

225. Kiefer, J.R., Mao, C., Braman, J.C., and Beese, L.S. (1998) Visualizing DNA replication

in a catalytically active Bacillus DNA polymerase crystal. Nature, 391, 304-307.

226. Curti, E., McDonald, J.P., Mead, S., and Woodgate, R. (2009) DNA polymerase

switching: effects on spontaneous mutagenesis in Escherichia coli. Mol Microbiol, 71(2),

315-331.

227. Delmas, S., and Matic, I. (2006) Interplay between replication and recombination in

Escherichia coli: impact of the alternative DNA polymerases. Proc Natl Acad Sci USA,

103, 4564-4569.

228. Fuchs, R.P., and Fujii, S. (2007) Translesion synthesis in Escherichia coli: Lessons from

the NarI mutation hot spot. DNA Repair, 6, 1032-1041.

229. Napolitano, R., Janel-Bintz, R., Wagner, J., and Fuchs, R.P. (2000) All three SOS-

inducible DNA polymerases (Pol II, Pol IV and Pol V) are involved in induced

mutagenesis. EMBO J, 19, 6259-6265.

230. Shurtleff, B.W., Ollivierre, J.N., Tehrani, M., Walker, G.C., and Beuning, P.J. (2009)

Steric Gate Variants of UmuC Confer UV Hypersensitivity on Escherichia coli. J

Bacteriol, 191, 4815-4823.

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231. DeLucia, A.M., Chaudhuri, S., Potapova, O., Grindley, N.D.F., and Joyce, C.M. (2006)

The properties of steric gate mutants reveal different constraints within the active sites of

Y-family and A-family DNA polymerases. J Biol Chem, 281, 27286-27291.

232. DeLucia, A.M., Grindley, N.D.F., and Joyce, C.M. (2003) An error-prone family Y DNA

polymerase (DinB homolog from Sulfolobus solfataricus) uses a 'steric gate' residue for

discrimination against ribonucleotides. Nucleic Acids Res, 31, 4129-4137.

233. Jarosz, D.F., Godoy, V.G., DeLaney, J.C., Essigmann, J.M., and Walker, G.C. (2006) A

single amino acid governs enhanced activity of DinB DNA polymerases on damaged

templates. Nature, 439, 225-228.

234. Courcelle, C.T., Belle, J.J., and Courcelle, J. (2005) Nucleotide excision repair or

polymerase V-mediated lesion bypass can act to restore UV-arrested replication forks in

Escherichia coli. J Bacteriol, 187, 6953-6961.

235. Courcelle, C.T., Chow, K.H., Casey, A., and Courcelle, J. (2006) Nascent DNA

processing by RecJ favors lesion repair over translesion synthesis at arrested replication

forks in Escherichia coli. Proc Natl Acad Sci USA, 103, 9154-9159.

236. Waters, L.S., and Walker, G.C. (2006) The Critical Mutagenic Translesion Synthesis

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CHAPTER 2: Selective disruption of the DNA polymerase III α-β

complex by the umuD gene products

This chapter was originally published by Oxford University Press in Nucleic Acids Research as:

"Selective disruption of the DNA polymerase III α-β complex by the umuD gene products"

Michelle C. Silva, Philip Nevin, Erin A. Ronayne, and Penny J. Beuning, Nucleic Acids

Research 40 5511-5522 (2012).

It is reproduced with permission from Oxford University Press:

http://www.oxfordjournals.org/access_purchase/publication_rights.html

Rights retained by ALL Oxford Journal Authors The right, after publication by Oxford Journals, to use all or part of the Article and abstract, for their own

personal use, including their own classroom teaching purposes;

The right, after publication by Oxford Journals, to use all or part of the Article and abstract, in the

preparation of derivative works, extension of the article into book-length or in other works, provided that a full acknowledgement is made to the original publication in the journal;

The right to include the article in full or in part in a thesis or dissertation, provided that this not published commercially;

For the uses specified here, please note that there is no need for you to apply for written permission from

Oxford University Press in advance. Please go ahead with the use ensuring that a full acknowledgment is made to the original source of the material including the journal name, volume, issue, page numbers, year of publication, title of article and to Oxford University Press and/or the learned society.

Michelle C. Silva designed bulk biochemical experiments, purified proteins, performed

experiments, analyzed the data, and wrote the manuscript; Philip Nevin performed FRET studies;

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Erin A. Ronayne purified proteins and performed bulk experiments; Penny J. Beuning designed

experiments and wrote the manuscript.

2.1 INTRODUCTION

DNA polymerase III (DNA pol III) is the main DNA polymerase in Escherichia coli and is

responsible for replicating the entire genome. It contains ten subunits that allow for accurate and

processive replication to occur (1-4). These ten subunits are organized into three subassemblies:

the polymerase core; the β processivity clamp; and the clamp loader complex (5). The

polymerase core consists of the α polymerase subunit, the ε proofreading subunit and the θ

subunit whereas the clamp loader complex loads the processivity clamp onto primer:template

DNA (6) and coordinates continuous replication on both leading and lagging strands of DNA (7-

9). Once the β clamp is positioned, the clamp loader complex regulates the loading of the

polymerase core onto the β clamp (9). This ensemble of proteins allows for continuous

replication to occur on the leading strand and discontinuous replication to occur on the lagging

strand (10), allowing for efficient replication of DNA.

A crystal structure has been solved of a truncated form of the E. coli α subunit (residues 1-917)

(Figure 2.1A) (11). With a resolution of 2.3 Å, it is possible to distinguish the characteristic

domains of DNA polymerases including the palm domain containing the conserved aspartic acid

residues of the active site, and the fingers and thumb domains (12, 13). The N-terminal domain,

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which was thought to possess pyrophosphatase activity (14), is also present in the crystal

structure. This domain contains the binding site of the ε proofreading subunit (15). The C-

terminal domain, not included in the crystal structure, contains the

oligonucleotide/oligosaccharide binding (OB) fold (11, 16) responsible for binding single-

stranded DNA (17), the binding site for the τ subunit of the clamp loader complex (9, 18-20) and

the binding site for the β processivity clamp (Figure 2.1A) (21, 22). It was originally suggested

through the use of truncations of α that the C-terminus is responsible for binding to the β clamp

(22); however, site-directed mutagenesis experiments revealed that residues 920-924 are

primarily responsible for binding to the β clamp and that the C-terminus plays a minor role (21).

Because of these findings, we refer to residues 920-924 as the β binding site on α.

Figure 2.1 Models of α and UmuD.

(A) The x-ray crystal structure of α 1-917 (PDB code 2hnh (11)) (left) shows the major domains

of the polymerase, emphasizing the active site residues and the binding site for ε (15). A

homology model of full-length α (23) (right) depicts the C-terminal domain that is not present in

the crystal structure containing the β (21) and τ (9) binding sites as well as the OB domain (11,

17). (B) The homology model of UmuD (24) and the x-ray crystal structure of UmuD′ (25)

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showing one monomer in green and the other in purple. The first 24 N-terminal residues missing

from the UmuD′ structure (yellow) are cleaved as part of a primitive DNA damage checkpoint

by the active site (orange). The single cysteine residues at C24 is shown (red) in full-length

UmuD.

The α subunit, together with the other subunits of DNA pol III, is capable of efficiently

replicating undamaged DNA. But when it encounters DNA damage, replication by the

polymerase is disrupted (26). DNA pol III is capable of inserting nucleotides opposite some

DNA lesions, but usually cannot extend beyond the unusual primer terminus that it generates.

Thus, it can become trapped in a futile cycle of insertion and exonucleolytic proofreading at sites

of DNA damage (27). On the leading strand, the blockage of DNA synthesis is disruptive,

causing the inhibition of replication fork progression (28, 29). On the lagging strand however,

progression of the replication fork is less affected because the polymerase can reassemble on the

next primer terminus downstream (28). In order to withstand DNA damage, the SOS response is

employed by the cell (30).

The initial molecular trigger for the SOS response is an abundance of ssDNA caused by the

stalled DNA polymerase (31). RecA coats the ssDNA forming a nucleoprotein filament that

facilitates the cleavage of the LexA repressor and up-regulates the expression of at least 57 SOS

genes (32). The products of these genes are involved in DNA damage tolerance mechanisms,

such as recombination, DNA repair and translesion synthesis (TLS), which is the process

involved in replicating damaged DNA. TLS is carried out by potentially mutagenic Y family

DNA polymerases that can replace a stalled replicative DNA polymerase (33-37).

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Y family DNA polymerases have the specialized ability to bypass DNA damage by inserting

nucleotides opposite the lesion (33-40). Of the five DNA polymerases present in E. coli, DNA

pol IV (DinB) and DNA pol V (UmuD′2C) are members of this family (41-43). DNA pol V is

composed of the UmuD′2 dimer, which is the RecA/ssDNA-facilitated cleavage product of

UmuD2, and UmuC, which possesses polymerase activity (44, 45). During the first 20-40 min

after the activation of the SOS response, UmuD2 is the predominant species (46, 47). UmuD2

together with UmuC serves to affect a primitive DNA damage checkpoint, inhibiting replication

to allow time for accurate DNA repair processes to act (46, 48, 49). After approximately 40 min,

UmuD′2 becomes the predominant species, releasing the primitive DNA damage checkpoint (46,

50, 51). UmuD′2 and UmuC form DNA pol V (44, 45, 52), which is the form active in TLS.

UmuD2 is a very tight dimer (Kd <10 pM) (53) and is expected to be dimeric in all experiments

reported here; therefore we use UmuD to refer to homodimeric UmuD and variants. Each UmuD

monomer consists of two domains: the N-terminal arms and a C-terminal globular domain. One

model of UmuD places the N-terminal arms folded down onto the globular domain, positioning

the cleavage site (between C24 and G25) at the active site (S60 and K97) (an “arms down”

conformation) (Figure 2.1B) (24, 54). But because of the dynamic nature of arms, UmuD can

exist in a conformation where the arms are unbound (an “arms up” conformation) exposing the

globular domain (24, 53, 55).

The umuD gene products have also been shown to interact with other proteins such as DNA pol

IV (Kd 0.62 µM) (56), and components of DNA pol III including the α polymerase, the ε

proofreading subunit and the β processivity clamp (57). UmuD and UmuD′ differentially interact

with components of DNA pol III (57). Specifically, affinity chromatography experiments

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suggested that UmuD binds more strongly to the β processivity clamp than to α (57), supporting

the role of UmuD in inhibiting DNA synthesis as part of a primitive DNA damage checkpoint

(50), however the α-UmuD interaction has not been characterized at the molecular level. It has

also been suggested that upon binding to the β clamp or to DinB, the structure of UmuD

becomes less disordered (53). These interactions suggest that both UmuD and UmuD′ play a role

in replication fork management.

The process by which exchange of the α polymerase subunit and a TLS polymerase occurs is not

fully understood. There are likely a number of factors that facilitate such exchange; for example,

it has been shown that the presence of DinB inhibits DNA pol III replication (58). In this work,

we characterized the interactions of α with the umuD gene products. We determined the binding

affinity between UmuD and α. We also determined that there are two UmuD binding sites on α,

one of which favors UmuD over UmuD′. The UmuD-specific site overlaps with the β binding

site on α and consequently, we found that UmuD, but not UmuD′, specifically disrupts the α-β

interaction. Therefore, we find that UmuD plays a key role in regulating polymerase access to

the β clamp.

2.2 MATERIALS AND METHODS

2.2.1 Proteins and Plasmids

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UmuD and UmuD′ were expressed from pSG5 and pSG4 plasmids, respectively, as previously

described (59). UmuD3A (UmuD containing the triple mutation T14A, L17A, and F18A),

UmuD-S60A, and UmuD′-S60A variants were previously described (24). Plasmids that express

His-tagged wild-type α and the truncations α1-280, α1-917, α1-956 and α1-975 were provided by

Dr. Meindert Lamers and Prof. John Kuriyan, UC Berkeley (11). The plasmids encoding the

truncations α1-835 and α917-1160 were cloned as described previously (17). Wild-type α and

truncations were expressed in Tuner(DE3) (Novagen) competent cells and purified using the

established protocol and stored at -20 °C in a buffer containing 50 mM Hepes (pH 7.5), 100 mM

NaCl, and 50% glycerol (protein storage buffer) (11). The β processivity clamp was purified

according to published protocols (60). LexA was purified from pJWL228 (provided by Dr.

Ronaldo Mohana-Borges, Instituto de Biofísica Carlos Chagas Filho-UFRJ, Brazil) as described

(61).

To improve the stability of the α protein, various conditions were tested including different

buffer conditions and varying temperatures. The most stable proteins were those stored at -20 °C

in a buffer containing 50% glycerol, at 25 µM or lower concentrations. The high concentration of

glycerol was necessary to keep the proteins from freezing. It was noted that the stability of α was

reduced when the protein was frozen and thawed before use. In solutions with lower glycerol

concentrations, aggregation was observed. We found that the high concentration of glycerol

interfered with many of the experiments described here; therefore, before each experiment, the

buffer was exchanged to the relevant buffer for each assay. This was accomplished by using

Zeba Desalt Spin Columns (Thermo Scientific) with the buffer exchange protocol provided.

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2.2.2 Tryptophan Fluorescence Assay

The intrinsic tryptophan fluorescence of α in the presence of increasing amounts of UmuD was

used to determine the equilibrium constant for α binding to UmuD. UmuD has no tryptophan

residues and α has eight tryptophans. To determine the fluorescence of α alone, 60 µL of 5 µM α

in 50 mM Hepes (pH 7.5), 100 mM NaCl was excited at 278 nm, and emission was monitored

from 300 to 500 nm. To determine the binding constant between α and UmuD, the sample of α

was then titrated with UmuD. After each addition, the sample was excited at 278 nm and

emission was monitored from 300 to 500 nm, with both excitation and emission slits set to 5 nm.

To analyze the change in fluorescence of α, the maximum of each peak was determined and

corrected for the dilution caused by adding UmuD. To correct for any fluorescence contribution

from UmuD alone, fluorescence emission was monitored from UmuD in reaction buffer at the

same concentrations used to titrate α. To produce a binding curve, the fraction of fluorescence

from α quenched by the addition of UmuD (Q) was plotted versus the ratio of UmuD to α. The

curve was fit to the following equation using GraphPad Prism (La Jolla, CA):

[

( [ ]

[ ]

) √ ( [ ]

[ ]

)

[ ]

[ ]

]

(Equation 2.1)

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where P is the initial concentration of α and T is the concentration of the UmuD stock used in the

titration. The binding constant at pH 10 for α and UmuD was obtained in alkaline cleavage

buffer (see below).

2.2.3 Thermal-Shift Assays

Reactions were assembled in 96-well PCR plates (Applied Biosystems) in which each sample

(16 μL total volume) consisted of thermal-shift assay buffer (50 mM Hepes (pH 7.5), 100 mM

NaCl), and 25x Sypro Orange (Invitrogen) excited at 490 nm. In experiments in which the

melting transitions of UmuD were observed in the presence of α, each sample contained 45 µM

UmuD (monomer concentration) and 1 μM α. Samples were incubated for 2 h at room

temperature before detection. In experiments in which the stability of the truncations of α was

compared with that of wild-type α, each construct of α was added to a final concentration of 5

µM without incubation before detection. In order to increase the thermal stability of the α

proteins for ease of detection, 30% glycerol was added to each sample. Once the plate was sealed

with optical adhesive film (Applied Biosystems), an iCycler iQ5 Real-Time PCR (Bio-Rad) was

used to increase the temperature from 25 °C to 75 °C with an increment of 0.1 °C and a 10 sec

dwell time per temperature increment. The fluorescence intensities emitted at 575 nm and

detected by the built-in CCD camera were plotted versus temperature. The melting temperature

(Tm) was calculated as described (62, 63). The assays were repeated several times with similar

observations and consistent melting temperatures.

2.2.4 UmuD in vitro Cleavage Assays

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RecA/ssDNA nucleoprotein filament-facilitated UmuD cleavage reactions were carried out as

described in LG Buffer (59). Samples containing α, UmuD and buffer were incubated for 2 h at

room temperature before the addition of RecA/ssDNA, after which reactions were carried out at

either 37 °C or 30 °C for 45 min. The reaction temperature was adjusted to 30 °C wherever

possible because of the relatively low melting temperature of α (approximately 38 °C). To rule

out any non-specific interactions, BSA was used instead of α, or, alternatively, LexA cleavage

was assayed in the presence of α. Alkaline cleavage of UmuD was also carried out as previously

described (59). The alkaline cleavage buffer (100 mM Glycine (pH 10), 10 mM CaCl2, 50 mM

NaCl, 10 mM dithiothreitol (DTT), 0.25 mg/mL BSA) was added after a 30 min incubation at

room temperature, and the reactions were carried out at either 37 °C or 30 °C for 48 hours.

Reactions of cleavage assays were analyzed by using 18% SDS-PAGE.

2.2.5 Cross-Linking of UmuD using Bis-maleimidohexane (BMH)

Bis-maleimidohexane (BMH, Pierce) cross-linking (24, 64) was carried out as described by

incubating 10 µM UmuD-S60A in the presence of 10 µM wild-type α, α917-1160, or α1-280 in

10 mM Sodium Phosphate (pH 6.8), 100 mM NaCl and 1 mM BMH. The reactions were

incubated for 5 min at room temperature, after which the reactions were quenched with 50 mM

DTT. Cross-linked dimers of UmuD-S60A were resolved from monomers by 4-20% SDS-PAGE

(Bio Rad). An immunoblot was used to identify those bands containing UmuD-S60A using

rabbit anti-UmuD as the primary antibody as described (24, 59).

2.2.6 Fluorescence Resonance Energy Transfer

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Protein labeling was carried out using Alexa Fluor 488 C5-maleimide (Invitrogen) for the β

clamp and Alexa Fluor 647 C2-maleimide (Invitrogen) for the α subunit, in a reaction buffer

containing 50 mM Hepes (pH 7.5) and 200 mM NaCl. The β clamp (100-150 μM) and α (20-50

μM) were each labeled by adding 5-10 molar excess of the respective Alexa Fluor maleimide at

room temperature, followed by overnight incubation at 4 °C in the dark. Unreacted reagent was

separated from labeled protein on a Sephadex G-50 (GE Healthcare) column at 4 °C using a

buffer containing 25 mM Hepes (pH 7.5) and 200 mM NaCl. Fractions were analyzed by SDS-

PAGE and the gels were analyzed on a Storm 860 phosphorimager (Molecular Dynamics) by

monitoring fluorescence after irradiating the gels at 450 nm. The degree of labeling was

determined as described by the manufacturer and was on average 3-4 fluorophores per α subunit

and 1-2 fluorophores per β monomer.

The interaction between the α subunit and the β clamp was monitored by FRET. A reaction

mixture containing 350 nM donor-labeled β subunit (βA488

) and 1 μM acceptor-labeled α subunit

(αA647

) in 70 μL FRET buffer (25 mM Hepes (pH 7.5), 25 mM NaCl, 1 mM DTT, and 0.5 mM

EDTA) was incubated for 15 min on ice, followed by analysis at room temperature with a Cary

Eclipse spectrofluorimeter (Varian). Samples were excited at 495 nm and emission spectra were

recorded from 500 to 700 nm, with slits for both excitation and emission set to 5 nm. The effects

of UmuD, UmuD′ and UmuD-S60A were investigated by adding up to 40 μM UmuD or variants

to each sample prior to analysis. FRET efficiency (E) was calculated by finding the ratio between

the emission intensity of the donor in the presence of the acceptor (Fd′) to the emission intensity

of the donor alone (Fd), which is then subtracted from one (Equation 2.2).

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(Equation 2.2)

2.3 RESULTS

2.3.1 α binds UmuD via two UmuD Binding Sites on α

In order to develop a more complete picture of the interactions of UmuD with subunits of the

replisome, we probed the interaction between α and the umuD gene products. Because α has

eight tryptophans and UmuD has none, we were able to use the intrinsic tryptophan fluorescence

of α to determine the equilibrium binding constant for the interaction between α and UmuD. By

analyzing the extent of α fluorescence quenching observed with the addition of UmuD, the Kd

was determined to be 1.1 ± 0.6 µM (Figure 2.2). This binding constant is similar to that for other

protein interactions with UmuD (UmuD and the β clamp: 5.5 ± 0.8 μM (24); UmuD and DinB:

0.62 μM (56)). To localize the binding site of UmuD on α, a number of truncations of α were

constructed and dissociation constants for their interactions with UmuD were determined (Figure

2.3A). The truncation α1-975 has a binding constant (3.1 ± 1.0 µM) similar to that of full-length

α indicating that the binding site is located within this region. When the truncation α1-956 was

analyzed, a significant decrease in affinity was observed (Kd = 14.7 ± 1.9 µM), suggesting that

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there is a UmuD binding site between residues 956-975 positioned in the C-terminal domain

(Figure 2.1A). This region is also near the β-binding site (residues 920-924) (21).

Figure 2.2 UmuD binds wild-type α with a Kd = 1.1 μM.

The curve representing the fraction of α tryptophan fluorescence quenched by various

concentrations of UmuD was fit to Equation 2.1, which produced a Kd value of 1.1 ± 0.6 µM at

pH 7.5. The error bars represent the standard deviation from five independent experiments.

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Figure 2.3 UmuD binds α at two distinct binding sites.

(A) Kd values for UmuD binding to various α truncations. The large difference between the Kd

values for the truncations α1-975 and α1-956 indicates that one binding site is between residues

956-975. The reduced but still significant binding constants for the truncations α1-956, α1-917,

α1-835, and α1-280 suggests another UmuD binding site is present in the N-terminal domain α1-

280. The domains of α are labeled above the schematic of the protein; ε, β, and τ indicate the

location of the respective binding site for each protein, HhH indicates the helix-hairpin-helix

domain involved in double-stranded DNA binding, OB indicates the OB-fold domain involved in

single-stranded DNA binding. (B) Melting curves for the various α truncations used show

comparable stability to that of full-length α.

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The Kd values for truncations α1-917, α1-835, α1-280 are all similar to that of truncation α1-956.

That binding was still detected with these truncations suggests that there is a second UmuD

binding site within α. N-terminal truncations smaller than 280 residues were expressed poorly

and so could not be analyzed. As a result, this second binding site could not be localized any

further than to residues 1-280, the PHP domain (Figure 2.1A). The Kd value for UmuD binding

to the truncation α917-1160, which contains the proposed C-terminal UmuD binding site (α

residues 956-975), was determined to be 13.9 ± 5.1 µM which is somewhat similar to that for

truncation α1-280 (7.3 µM) but greater than that of full-length α (1.1 µM). The increased affinity

for UmuD seen with full-length α as opposed to that of the truncations containing only one

binding site may be due to the simultaneous binding of two UmuD dimers to α, as the two UmuD

binding regions are spatially somewhat distant (Figure 2.1A).

A thermal-shift assay was used to determine if any of the truncations assayed here were unstable.

This assay involves the use of an environmentally-sensitive fluorescent dye where the

fluorescence intensity is proportional to the hydrophobicity of its environment. When a folded

protein is present, the dye is in an aqueous environment and so the fluorescence of the dye is

quenched. As the temperature reaches the melting point of the protein, the dye binds to the

exposed hydrophobic interior of the unfolding protein, increasing the fluorescence intensity of

the dye. The temperature at the midpoint of the transition between the folded and unfolded states

is known as the melting temperature, or Tm. Because the Tm is related to the stability of the

protein, a protein with a higher Tm is more stable than a protein with a lower Tm. All α

truncations were found to be about as stable as full-length α (Figure 2.3B); while the truncations

α1-280 and α917-1160 were even more stable than full-length α.

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2.3.2 α Inhibits RecA/ssDNA-Facilitated Cleavage in vitro

It was previously shown that overexpression of α inhibited UmuD cleavage in vivo (57). We

wanted to determine whether this phenomenon could be observed in vitro and therefore could be

used to further characterize the UmuD binding site on α. Assays of RecA/ssDNA-facilitated

UmuD cleavage were conducted in the presence of 10 to 25 µM α, which resulted in

approximately 50% less cleavage of UmuD at 37 °C than in assays without α (Figure 2.4A).

Because the melting point of α is approximately 38 °C at pH 7.5 (Figure 2.4B), the assay was

also conducted at 30 °C to minimize denaturation of α present in the reaction. This resulted in

even less UmuD cleavage, approximately 60% less cleavage than with UmuD alone. In order to

determine whether the inhibition observed was specific for both UmuD and α, two controls were

employed: (1) UmuD cleavage in the presence of BSA; and (2) LexA cleavage in the presence of

α, as LexA also undergoes RecA/ssDNA-facilitated self-cleavage (61). In both cases, there was

minimal change in cleavage efficiency (Figure 2.4D), indicating that the inhibition of UmuD

cleavage by α is specific.

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Figure 2.4 The presence of α inhibits UmuD cleavage.

After each cleavage reaction, UmuD and UmuD′ were resolved by 18% SDS-PAGE.

Representative data are shown in A and C. (A) RecA/ssDNA nucleoprotein filament-facilitated

UmuD cleavage assays were performed in the presence of 10 and 25 µM α wild type and at 37

°C and 30 °C. (B) To determine stability, the melting temperature was obtained for full-length α

at pH 7.5 (25 µM α, 50 mM Hepes (pH 7.5)) and at pH 10 (25 µM α in alkaline cleavage buffer).

(C) Cleavage assays were conducted under alkaline conditions in the absence of RecA/ssDNA.

(D) A comparison of the cleavage assay performed under different conditions: RecA/ssDNA

facilitated UmuD cleavage in the presence of α (red); UmuD cleavage under alkaline conditions

in the presence of α (purple); RecA/ssDNA facilitated UmuD cleavage in the presence of BSA

(blue); RecA/ssDNA facilitated LexA cleavage in the presence of α (green). Percentage of

cleavage was calculated by comparing the density of cleaved product to the total amount of

protein present. Each point represents the average of at least three experiments and the error bars

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represent the standard deviation from three independent experiments. (E) The Kd at pH 10 was

determined to be 21.7 ± 11.7 µM.

Inhibition of UmuD cleavage in the RecA/ssDNA-facilitated cleavage assay may be due to the

competitive binding of RecA/ssDNA and α for UmuD. When bound to α, UmuD cannot bind to

the RecA/ssDNA filament and so cleavage cannot occur under these conditions. It is also

possible that in addition to competitive binding, α may directly affect the ability of UmuD to

cleave itself. In order to assess the possibility that α inhibited UmuD cleavage directly, rather

than via competition with the RecA/ssDNA filament, cleavage assays were conducted under

alkaline conditions (pH 10) (59) without the RecA/ssDNA nucleoprotein filament (Figure 2.4C).

It was previously shown that UmuD can undergo autocleavage, albeit slowly, in the absence of

RecA/ssDNA under alkaline conditions, as the elevated pH apparently facilitates deprotonation

of the S60 nucleophile on UmuD (59, 65). Under these conditions, no change in cleavage

efficiency was observed, except at the highest concentrations of α and at 30 °C. At pH 10, α was

determined to be stable with a melting temperature of approximately 36 °C (Figure 2.4B).

However, we found that at pH 10, the Kd was higher than at pH 7.5, indicating a decrease in

affinity of α for UmuD (Figure 2.4E). Consequently, the observation that α did not substantially

change the cleavage efficiency of UmuD under alkaline conditions may be attributed to the

decreased affinity at pH 10. As a result, we conclude that in the case of RecA/ssDNA-facilitated

cleavage, cleavage is inhibited likely due to competition for binding to UmuD between α and the

RecA/ssDNA filament.

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To confirm the binding sites between α and UmuD, the RecA/ssDNA-facilitated cleavage assay

was conducted in the presence of two α truncations: the α1-280 truncation containing the N-

terminal binding site (Figure 2.5A) and the α917-1160 truncation containing the C-teriminal

binding site (Figure 2.5B). As the concentration of α1-280 was increased from 0 µM to 40 µM,

inhibition of cleavage was observed (Figure 2.5A). Approximately four times more α1-280 than

wild-type α is required to observe the same extent of cleavage inhibition, consistent with the

decreased affinity of α1-280 for UmuD. In contrast, the presence of 0 to 5 µM α917-1160

modestly increased UmuD cleavage efficiency (Figure 2.5B), which suggests that UmuD binds

the C-terminal binding site in a conformation that may facilitate cleavage.

Figure 2.5 The α truncation 1-280 inhibits UmuD cleavage.

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RecA/ssDNA nucleoprotein filament-facilitated UmuD cleavage was carried out at 30 °C in the

presence of (A) the α1-280 truncation and (B) the α917-1160 truncation. SDS-PAGE analysis

showed that approximately four times as much α1-280 is needed to produce the same extent of

cleavage inhibition as wild-type α. On the other hand, the presence of α917-1160 increased

cleavage efficiency. Percentage of cleavage, shown below each lane, was calculated by

comparing the density of cleaved product to the total amount of UmuD present.

2.3.3 The Interaction between α and UmuD is Conformation Dependent

A thermal-shift assay was used to determine whether the presence of α had an effect on the

conformational dynamics of UmuD. Previously, it had been shown that UmuD exhibits two

distinct melting transitions: one at approximately 28 °C and another at approximately 60 °C (63).

The absence of the first transition in the case of UmuD′ suggests that the lower-temperature

transition represents the dissociation of the N-terminal arms of UmuD from the globular domain

(55, 63). In order to observe the effect of α on these two melting transitions, the thermal-shift

assay was conducted in the presence of α (Figure 2.6A). By comparing the melting curve of

UmuD alone with the melting curve of UmuD with α, it is clear that upon addition of α, the first

melting transition is diminished. This suggests that α binds UmuD in a conformation-dependent

manner. Two scenarios are possible (Figure 2.6C) when α binds to UmuD: (1) the arms are

confined in such a way that they cannot dissociate from the body (“arms down”) or (2) the arms

are not bound to the body and therefore do not undergo the transition to the unbound

conformation (“arms up”). The second melting transition is essentially unchanged in the

presence of α.

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Figure 2.6 Binding to α alters the conformation of UmuD.

(A) Melting curves of 45 μM UmuD (solid line), 45 μM UmuD with 1 μM α (dotted line), and 45

μM UmuD′ (dashed line). The solid line shows the melting transitions for UmuD at 32 °C and 60

°C. The disappearance of the first melting transition suggests that the interaction between α and

UmuD influences the conformation of the arms. (B) Percent UmuD-S60A cross-linked by using

BMH in the presence of either full-length α, α1-280 or α917-1160. (C) Cartoon showing two

possible conformations of the UmuD N-terminal arms. The star indicates the position of the C24

residues, which are cross-linked by BMH.

To determine whether the C-terminal binding site binds UmuD in an “arms up” or “arms down”

conformation (Figure 2.6C), UmuD was cross-linked using the homobifunctional thiol-specific

reagent bis-maleimidohexane (BMH) in the presence or absence of α (Figure 2.6B). The UmuD

dimer has two cysteine residues, one on each arm, which are represented by a star in Figure

2.6C. In order to cross-link with BMH, the two cysteine residues need to be in close proximity

(within ~13 Å) to each other. If the arms are bound to the body in the “arms down”

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conformation, the two Cys residues are too far apart to be cross-linked; the arms will only be

efficiently cross-linked if they are unbound from the body. As a result, this cross-linking assay is

ideal for looking at the conformational dynamics of the arms. In order to prevent contamination

with the UmuD′ cleavage product, the UmuD-S60A non-cleavable variant was used. It was

observed that in the presence of the α truncation α917-1160, the amount of cross-linked UmuD-

S60A dimer compared to the total UmuD-S60A present in the reaction was significantly reduced

compared to when UmuD was cross-linked alone (Figure 2.6B). This suggests that the C-

terminus of α binds UmuD in an “arms down” conformation. The presence of the α truncation

α1-280 showed a similar but less dramatic reduction of cross-linking efficiency (Figure 2.6B).

2.3.4 The C-terminal Binding Site Favors Full-length UmuD

To determine if the interaction between α and UmuD is selective for UmuD or UmuD′, binding

constants were determined for the interaction of UmuD variants with full-length α, and the

truncations α1-280 and α917-1160 (Table 2.1). When wild-type UmuD is purified, there is

typically some amount of contaminating UmuD′. Moreover, cleavage can occur upon incubation

or interaction with other proteins, so it is nearly always a complicating factor with wild-type

UmuD. Furthermore, mixtures of UmuD and UmuD′ form UmuDD′ heterodimers (66);

therefore, UmuD with some UmuD′ present will be a mixture of several dimeric species.

Consequently, to determine the binding constant between full-length α and UmuD

uncontaminated with UmuD′, the non-cleavable UmuD variant UmuD-S60A was used. The

binding constant between UmuD-S60A and full-length α was determined to be 10.6 ± 2.9 µM.

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With UmuD′, the binding constant was 10.9 ± 1.6 µM, suggesting that full-length α does not

favor UmuD′ or UmuD.

Table 2.1 Equilibrium dissociation constants Kd (µM) for binding of α truncations to UmuD

variants.

UmuD variants Full-length α α1-280 α917-1160

UmuD 1.1 ± 0.6 7.3 ± 1.4 13.9 ± 5.1

UmuD-S60A 10.6 ± 2.9 10.3 ± 4.3 0.7 ± 0.3

UmuD′ 10.9 ± 1.6 8.6 ± 1.0 3.8 ± 0.9

UmuD3A 8.7 ± 1.5 9.3 ± 3.2 3.4 ± 1.0

UmuD′-S60A/UmuD-S60A 4.6 ± 0.9 ---- ----

Binding affinity was also analyzed between the α truncation α917-1160, containing the proposed

C-terminal binding site (residues 956-975), and the UmuD variants UmuD-S60A and UmuD′. As

shown in Table 1, α917-1160 binds significantly more strongly to UmuD-S60A (0.7 ± 0.3 µM)

than to UmuD′ (3.8 ± 0.9 µM), suggesting that the C-terminal binding site selectively favors full-

length UmuD over the cleavage product, UmuD′. On the other hand, the α truncation α1-280,

containing the proposed N-terminal binding site, does not distinguish between full-length UmuD

and UmuD′, exhibiting similar binding constants with UmuD-S60A (10.3 ± 4.3 µM) and UmuD′

(8.6 ± 1.0 µM) (Table 2.1).

UmuD3A is a full-length UmuD variant that exhibits properties of UmuD′ (24). UmuD3A

contains three mutations (T14A, L17A, F18A) located in the N-terminal arms of the protein,

which disrupt packing of the arms against the C-terminal globular domain and cause UmuD3A to

adopt a more UmuD′-like conformation (24, 55, 63). As expected, UmuD3A has similar affinity

for the α variants as UmuD′ (Table 2.1). Because both UmuD′ and UmuD3A have a more

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exposed globular domain than wild-type UmuD, it seems that the α C-terminus preferentially

binds UmuD when the arms are bound to the C-terminal globular domain of UmuD, which is

consistent with our findings in the cross-linking experiments with BMH (Figure 2.6B).

The distinguishably different binding constants for wild-type UmuD compared to those of

UmuD-S60A and UmuD′ are consistent with our observation that preparations of wild-type

UmuD may contain some UmuD'. To probe this further, we assembled a mixture of 1:1 UmuD-

S60A:UmuD′-S60A (Table 2.1) to somewhat resemble the conditions of wild-type UmuD.

Because it is known that a monomer of UmuD can cleave the arm of its partner (67), we used the

active site mutation S60A in both UmuD and UmuD′ to prevent any further cleavage. Under

these conditions, the Kd was determined to be 4.6 ± 0.9 µM, which is intermediate between the

Kds determined with UmuD compared to with UmuD′ or UmuD-S60A.

2.3.5 UmuD Disrupts the DNA Pol III α-β Complex

Our observation that UmuD binds α at a site (residues 956-975) that is near the β-binding site on

α (residues 920-924) prompted us to investigate the effect of the umuD gene products on the

DNA pol III α-β complex. The β clamp and the α subunit were labeled with donor and acceptor

fluorophores, respectively, as shown in Figure 2.7C, and FRET was monitored in the presence or

absence of UmuD, UmuD′ or UmuD-S60A (Figure 2.7A and Figure 2.7B). As expected, FRET

was observed when the donor on the β clamp was excited in the presence of acceptor-labeled α

subunit (Figure 2.7A), indicating that the two proteins interact with each other. Addition of

UmuD to the reaction resulted in higher emission intensity from the donor, indicating a decrease

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in FRET efficiency and consistent with disruption of the α-β complex. The effect was more

apparent with the addition of UmuD-S60A, the full-length non-cleavable variant of UmuD. This

suggests that UmuD is able to disrupt the interaction between the α subunit and the β clamp. In

comparison, no difference in FRET efficiency was observed in the presence of UmuD′ (Figure

2.7A and 2.7B), suggesting that UmuD′ is not able to disrupt the α-β complex. These findings are

consistent with our observation that the binding site for UmuD on the C-terminal domain of α,

near where β also binds to α, binds full-length UmuD (UmuD-S60A) with higher affinity than it

binds UmuD′. Taken together, these observations indicate that specifically full-length UmuD is

capable of disrupting the α-β complex (Figure 2.7C).

Figure 2.7 Fluorescence resonance energy transfer analysis shows that UmuD disrupts the

interaction between the α polymerase, labeled with Alexa Fluor 647 C2-maleimide, and the

β processivity clamp, labeled with Alexa Fluor 488 C5-maleimide.

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(A) FRET was reduced in the presence of UmuD and UmuD-S60A but not in the presence of

UmuD′. FRET between β and α was reduced in the presence of UmuD-S60A in a concentration-

dependent manner, from 1-40 μM UmuD-S60A (not shown). (B) Bar graph showing FRET

efficiency at each condition; representative of five trials. The error bars represent the standard

deviation of at least three trials. (C) Schematic of FRET experiment showing that the FRET

observed upon interaction of β and α is eliminated with the addition of full-length UmuD, but not

UmuD'.

2.4 DISCUSSION

The disruption of replication fork progression caused by DNA damage necessitates TLS

polymerases having access to the primer terminus at the site of the damage in order to carry out

replication of damaged DNA. Two models have been proposed to explain how replicative and

TLS polymerases exchange: the “toolbelt” model and the dynamic processivity model. It has

been shown that the α subunit and pol IV can interact with the β clamp simultaneously (68),

allowing replication to alternate between the two DNA polymerases without the need for them to

dissociate from the β clamp (the “toolbelt” model). In such a model, when a DNA lesion is

encountered, α stalls and a Y family polymerase takes over replication (27). Once the DNA

lesion has been bypassed, α once again resumes replication. On the other hand, the dynamic

processivity model (69) suggests that the replicating polymerase is constantly being exchanged

with other polymerases without affecting overall processivity. DNA pol IV (DinB), a TLS

polymerase, has been shown to inhibit DNA pol III replication, which may facilitate dissociation

of the pol III α subunit and allow TLS to occur (58).

It has been shown that UmuDC inhibits DNA replication (46, 49), allowing time for accurate

DNA repair processes to occur (46). There is also evidence that the umuD gene products play a

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direct role in regulating access to the replication fork by interacting with the α, β, and ε subunits

of DNA pol III (57). The interaction between UmuD and the β clamp (24) is believed to

contribute to a primitive DNA damage checkpoint (57). In this report, we investigate the

interaction between the α subunit and the umuD gene products, UmuD and UmuD′. Our

observations suggest that another contribution to the DNA damage checkpoint is likely to be the

disruption of the α-β complex by UmuD.

In this work, we identified two UmuD binding sites on α (Figure 2.3A): one in the N-terminal

domain (residues 1-280) and one in the C-terminal domain (residues 956-975). It has been shown

that UmuD and UmuD′ differentially bind the α and β subunits, where UmuD′ interacts more

strongly with α than with β and UmuD interacts more strongly with β than with α (57). A

comparison of the binding constant between UmuD and β (5.5 ± 0.8 µM) (24) with the binding

constant for UmuD-S60A and wild-type α (10.6 ± 2.9 µM) (Table 2.1), supports the previous

suggestion, based on affinity chromatography with cell extracts, that UmuD binds more tightly to

the β clamp. On the other hand, the interaction between α and the umuD gene products is

complicated by our observation of two UmuD binding sites on α and because the C-terminal

binding site favors binding to full-length UmuD. Notably, the Kds we determined for a variety of

UmuD and α constructs (ranging from 0.7-14 μM, Table 2.1) are similar to those obtained

between UmuD and β and between UmuD and DinB (24, 56). The cellular concentration of

UmuD and UmuD′ ranges from 0.25-1 μM depending on whether cells are SOS induced (70),

which suggests that UmuD and α can interact in vivo.

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The C-terminal domain of α appears to be a hub for protein and DNA interactions. This apparent

regulatory domain contains the binding site for the β clamp (residues 920-924) (21), and a

binding site for τ (residues 1120-1160) (9, 19), a subunit of the clamp loader complex (Figure

1A). We observed that the C-terminal domain of α (residues 917-1160) favors binding to full-

length UmuD (Table 2.1), and that full-length UmuD is able to disrupt the binding of α to β. This

domain is also believed to contain an OB fold, which has been shown to bind preferentially to

ssDNA and acts as a sensor detecting ssDNA upstream from the primer terminus (17, 71). On the

other hand, less is known about the N-terminal domain of α. Apart from binding UmuD, as we

have demonstrated here, this domain has also been shown to bind the ε subunit (15).

Unfortunately, it is difficult to probe possible direct effects of UmuD on the α-ε interaction

because of the difficulty of acquiring purified, soluble ε.

The umuD gene products have distinct and temporally separated roles in the DNA damage

response, first by taking part in a primitive DNA damage checkpoint by inhibiting DNA

replication and then by activating TLS (46). We observed that FRET between α and β was

reduced with the addition of full-length UmuD, suggesting that the interaction between α and β is

disrupted specifically by UmuD (Figure 2.7C). FRET efficiency was not affected by the addition

of UmuD′. This selective disruption of the α-β complex by full-length UmuD together with the

preferential binding of full-length UmuD by the C-terminal domain of α suggests a specific role

for full-length UmuD in polymerase management. Because UmuD is the predominant species at

the beginning of the SOS response, the displacement of α from the β clamp most likely occurs

before the appearance of DNA pol V (UmuD′C).

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How can α differentiate between UmuD and UmuD′ at the molecular level? The primary

difference between UmuD and UmuD′ is the absence of the N-terminal 24 amino acid residues in

UmuD′ suggesting that the N-terminal arms are involved in the interaction between α and

UmuD. As shown here, several lines of evidence, including thermal melting and cross-linking

analysis, support a model in which α binds UmuD in an “arms down” conformation. Similarly,

the interaction between UmuD and the β clamp has been shown to involve both the N-terminal

arms and the C-terminal globular domain of UmuD (50); furthermore, the β clamp can bind to a

UmuD variant that contains an artificial disulfide bridge (C24-F94C) locking the arms to the

globular domain (50). Taken together, previous and current work suggests that both α and the β

clamp bind UmuD in a similar fashion in which the N-terminal arms are bound to the C-terminal

globular domain. Collectively, our findings suggest that the already extensive role of UmuD in

responses to DNA damage includes releasing α from the β clamp.

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54. Sutton, M.D., Guzzo, A., Narumi, I., Costanzo, M., Altenbach, C., Ferentz, A.E.,

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64. Lee, M.H., Ohta, T., and Walker, G.C. (1994) A monocysteine approach for probing the

structure and interactions of the UmuD protein. J Bacteriol, 176, 4825-4837.

65. Kulaeva, O.I., Wootton, J.C., Levine, A.S., and Woodgate, R. (1995) Characterization of

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70. Woodgate, R., and Ennis, D.G. (1991) Levels of chromosomally encoded Umu proteins

and requirements for in vivo UmuD cleavage. Mol Gen Genet, 229, 10-16.

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71. Georgescu, R.E., Kurth, I., Yao, N.Y., Stewart, J., Yurieva, O., and O'Donnell, M. (2009)

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EMBO J, 28, 2981-2991.

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Chapter 3: Polymerase manager protein UmuD directly regulates E.

coli DNA polymerase III α binding to ssDNA

This chapter was recently published online by Oxford University Press in Nucleic Acids

Research as:

"Polymerase manager protein UmuD directly regulates E. coli DNA polymerase III α binding to

ssDNA" Kathy R. Chaurasiya, Clarissa Ruslie, Michelle C. Silva, Lukas Voortman, Philip

Nevin, Samer Lone, Penny J. Beuning, and Mark C. Williams, Nucleic Acids Research, doi:

10.1093/nar/gkt648.

It is reproduced with permission from Oxford University Press:

http://www.oxfordjournals.org/access_purchase/publication_rights.html

Rights retained by ALL Oxford Journal Authors The right, after publication by Oxford Journals, to use all or part of the Article and abstract, for their own

personal use, including their own classroom teaching purposes;

The right, after publication by Oxford Journals, to use all or part of the Article and abstract, in the preparation of derivative works, extension of the article into book-length or in other works, provided that a full acknowledgement is made to the original publication in the journal;

The right to include the article in full or in part in a thesis or dissertation, provided that this not published commercially;

For the uses specified here, please note that there is no need for you to apply for written permission from Oxford University Press in advance. Please go ahead with the use ensuring that a full acknowledgment is

made to the original source of the material including the journal name, volume, issue, page numbers, year of publication, title of article and to Oxford University Press and/or the learned society.

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Kathy R. Chaurasiya designed single molecule experiments, analyzed the data, and wrote the

manuscript; Clarissa Ruslie and Samer Lone performed single molecule experiments and

analyzed the data; Michelle C. Silva designed bulk biochemical experiments, purified proteins,

performed experiments, analyzed the data, and wrote the manuscript; Lukas Voortman purified

proteins and performed bulk experiments; Philip Nevin performed docking studies; Penny J.

Beuning and Mark C. Williams designed experiments and wrote the manuscript.

3.1 INTRODUCTION

DNA polymerase III (DNA pol III) holoenzyme is a ten-subunit protein complex that efficiently

and accurately replicates the entire genome of Escherichia coli (1, 2). It is composed of three

subassemblies: the polymerase core, the β processivity clamp, and the clamp loader complex.

Polymerase and proofreading activities are conducted by the core subassembly which consists of

the polymerase subunit α, the proofreading subunit ε, and the θ subunit, which has a role in

stabilizing the core (3, 4). The β processivity clamp encircles the DNA and provides a platform

for the polymerase core to bind, providing α with access to the primer-template and facilitating

processive replication. The clamp loader complex, which consists of the γ, δ, δ′, τ, χ, and ψ

subunits, loads the β clamp onto the DNA (5) with τ tethering the polymerase core to the

replisome (6), and coordinating simultaneous replication of the leading and lagging strands of the

replication fork (6, 7).

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Although DNA pol III efficiently replicates undamaged DNA, replication is disrupted upon

encountering damaged bases (8-11). Formation of a RecA filament on accumulated ssDNA

triggers the SOS response (12), resulting in the upregulation of genes encoding numerous

proteins involved in DNA damage repair and tolerance (13). These proteins include the

potentially mutagenic Y-family polymerases DNA pol IV (DinB) and DNA pol V (UmuD′2C)

(14-16). Replication of damaged DNA can proceed once DNA pol III α is replaced with one of

these Y-family polymerases, which can replicate damaged DNA in a process known as

translesion synthesis (TLS) (17-20). DNA pol V is composed of two subunits, the cleaved form

of UmuD and the UmuC polymerase. DNA polymerase manager protein UmuD regulates the

cellular response to DNA damage in part, along with UmuC, by decreasing the rate of

replication, thereby allowing time for non-mutagenic DNA repair processes to occur (21-23).

UmuD undergoes a RecA/ssDNA-facilitated auto-cleavage of 24 amino acids of its N-terminal

“arms” to form UmuD′. UmuD forms a tight dimer (UmuD2), which is the predominant form for

the first 20–40 minutes of the SOS response after which the cleaved form UmuD′ is the

predominant species (22, 24). Although UmuD and UmuD′ are expected to be dimeric under all

the conditions studied here (25) for simplicity we will refer to these dimeric forms as UmuD

rather than UmuD2 and UmuD′ rather than UmuD′2, respectively. UmuD also regulates

mutagenesis in the cell through its interaction with the Y-family DNA polymerase DinB, by

inhibiting DinB-dependent -1 frameshift mutagenesis (14, 26, 27).

UmuD interacts with several components of DNA pol III, including the polymerase subunit α,

the β clamp, and the proofreading subunit ε (28). Recent ensemble biochemical experiments have

shown that there are two UmuD binding sites on the α subunit, one in the N-terminal domain and

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one in the C-terminal domain (29) (Figure 3.1). The C-terminal binding site (residues 956-975),

which has higher affinity for full-length UmuD relative to the cleaved form UmuD′ (29), is

adjacent to the β clamp binding site (residues 920-924) (30), which tethers the polymerase to its

DNA template. UmuD, but not UmuD′, releases α from the β clamp, which may inhibit DNA

replication and facilitate polymerase exchange (29). The C-terminal UmuD binding site of α is

also adjacent to the OB fold (residues 975-1160), through which α binds ssDNA (31), suggesting

that UmuD may be competing with ssDNA for binding to α. We hypothesized that one way

UmuD contributes to a DNA damage checkpoint is by disrupting the interaction between α and

ssDNA, thereby inhibiting replication. To test this hypothesis, we have used single molecule

DNA stretching to quantify α binding to ssDNA in the presence of wild-type UmuD and several

UmuD variants designed from a computational docking analysis of the complex. We find that

wild-type UmuD competitively inhibits α binding to ssDNA through UmuD-α interactions, while

a single amino acid substitution, D91K, in UmuD disrupts this inhibition.

Figure 3.1 Diagram of DNA pol III α, with domain labels within the boxes and known

interaction sites above the boxes (sequence numbering shown below).

The two UmuD binding sites, one in the N-terminal domain and one in the C-terminal domain of

α, are shown in yellow (29). The CTD binding site (residues 956-975) is adjacent to the β clamp

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binding site (residues 920-924, shown in blue) (30) and recent biochemical experiments show

that UmuD displaces α from the β clamp (29). This UmuD binding site is also adjacent to the OB

fold (red), where ssDNA binds α (31), an observation that led us to hypothesize that UmuD also

inhibits α binding to ssDNA.

3.2 MATERIALS AND METHODS

3.2.1 Proteins and plasmids

Wild-type UmuD was expressed from the pSG5 plasmid in BL21 (DE3) (Novagen) as

previously described (32, 33). UmuD D91 and G92 were changed to lysine by site-directed

mutagenesis of pSG5 using the QuikChange Kit (Agilent) and confirmed by sequencing the

resulting plasmids (Macrogen USA). Wild-type UmuD and all variants were purified as

previously described (32).

Wild-type DNA pol III α was expressed from the pET28a-α plasmid in Tuner competent cells

(Novagen) and purified using both a Nickel His-trap column (GE Healthcare) and a heparin

column (GE Healthcare) as previously described (29). Fractions collected after the heparin

column were diluted 6-fold with buffer HA (50 mM HEPES, pH 7.5; 1 M NaCl; 2 mM beta-

mercaptoethanol; 20% glycerol) and loaded onto a hydroxyapaptite column (BioRad Bioscale

Mini CHT Type 1, 5-mL, 40 μm cartridge) to concentrate the protein; protein concentrator

devices were avoided because they significantly reduced the stability and activity of DNA pol III

α. After washing with 10 column volumes (cv) of buffer HA, buffer HB (100 mM sodium

phosphate, pH 6.5; 1 M NaCl; 2 mM beta-mercaptoethanol; 20% glycerol) was used to elute the

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protein from the column isocratically in 2 cv. Fractions containing DNA pol III α were dialyzed

against protein storage buffer (50 mM HEPES, pH 7.5; 150 mM NaCl; and 50% glycerol) and

stored at -20 °C.

3.2.2 Single molecule DNA stretching

In DNA stretching experiments with optical tweezers, a single λ DNA molecule is captured

between two polystyrene beads inside a flow cell. One bead is fixed on a micropipette tip, and

the other is held in a dual-beam optical trap (34). As the fixed bead is extended at 100 nm/s, the

tethered DNA molecule exerts a force on the trapped bead, which is measured by deflection of

the trapping laser beams. The force on the DNA molecule is measured as a function of DNA

extension. As the DNA is stretched, the dsDNA helix undergoes a force-induced melting

transition into ssDNA (Figure 3.2A). The bases anneal upon DNA release, exhibiting minimal

hysteresis, or mismatch between the extension and release curves. After the DNA is stretched

and released in buffer only (10 mM HEPES, 100 mM Na+, pH 7.5), the solution in the flow cell

is exchanged to include protein. Subsequent force-extension curves are obtained in the presence

of α, UmuD, or both proteins.

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Figure 3.2 DNA pol III α binding to ssDNA characterized with single molecule force

measurements.

(A) Typical extension (solid black) and return (dashed black) of a single DNA molecule. The

molecule undergoes a force-induced melting transition from dsDNA (red, Equation 3.2) to

ssDNA (blue, Equation 3.3) at 62.6 ± 0.5 pN. (B) In the absence of protein (black), the DNA

molecule anneals immediately upon release, exhibiting minimal hysteresis, or mismatch between

the stretch (solid) and release (dashed) curves. The force extension curves in the presence of 500

nM UmuD are the same within uncertainty as those of DNA only (purple), which shows that

UmuD does not measurably bind DNA. In the presence of 250 nM α (green), pausing at a fixed

DNA extension (dashed arrow) after the melting transition exposes ssDNA to α for 30 minutes,

as previously described (31). Upon DNA release, α remains bound to the ssDNA (open circles),

prohibiting the two strands from annealing. The DNA molecule is therefore a combination of

dsDNA and protein-bound ssDNA, and fitting the release curve (open circles) to Equation 3.1

(solid line) yields the fraction of ssDNA bound to α (fss = 0.58 ± 0.02).

Force-extension curves in the presence of 250 nM α alone exhibit significant hysteresis, since

protein bound to the exposed ssDNA prohibits the two strands from annealing upon DNA

release. All single molecule experiments were performed by waiting at fixed extension for 30

min prior to DNA release, which has been established as a quantitative method of characterizing

α binding to ssDNA (31). The fraction of ssDNA bound fss may be described in terms of

observed length b (31):

0

10

20

30

40

50

60

70

0.25 0.30 0.35 0.40 0.45 0.50 0.55 0.60

Forc

e (

pN

)

Extension (nm/bp)

dsDNA ssDNA

250 nM α

DNA only

pause: 30 min

500 nM UmuD

0

10

20

30

40

50

60

70

0.25 0.30 0.35 0.40 0.45 0.50 0.55 0.60

Forc

e (

pN

)

Extension (nm/bp)

A B

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ss ds ss ss ss( ) 1b F b f b f

(Equation 3.1)

where bds as a function of force F is described by the Worm-Like Chain (WLC) model:

1

2B

ds ds

ds ds

k1( ) 1

2

T Fb F B

P F S

(Equation 3.2)

with persistence length Pds, end-to-end or contour length Bds, and stretch modulus Sds. The

Freely-Jointed Chain (FJC) model describes the polymer elasticity of ssDNA:

ss Bss ss

B ss ss

2 k1( ) coth 1

k 2

P F T Fb F B

T P F S

(Equation 3.3)

The WLC and FJC polymer models shown in Figure 3.2 have typical parameter values (Bds =

0.34 nm/bp, Pds = 48 nm, and Sds = 1200 pN in Equation 3.2, Bss = 0.55 nm/bp, Pss = 0.75 nm,

and Sss = 720 pN in Equation 3.3). As previously described, the fits were confined to forces

below 40 pN (31) to eliminate effects from changes in the force-extension curve of ssDNA due

to protein binding.

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These experiments were repeated in the presence of both α and UmuD, and the fraction of α-

bound ssDNA fss as a function of UmuD concentration cs was fit to a simple competitive DNA

binding isotherm:

sapp

dss sat

sapp

d

1

1

c

Kf f

c

K

(Equation 3.4)

where Kdapp

is the apparent equilibrium dissociation constant between UmuD and α in the

presence of ssDNA, and fsat is saturated α-ssDNA binding. A minor correction to added UmuD

concentration c accounts for UmuD bound to α in solution, so effective UmuD solution

concentration cs is (35):

s

a α1

cc

K c

(Equation 3.5)

where Ka = 9.1 x 10-5

M-1

is the equilibrium association constant between UmuD and α in bulk

solution (29) and α concentration cα is 250 nM.

3.2.3 Protein-protein docking

Protein-protein docking models were used to predict residues involved in the binding interaction

between α and UmuD. The structures used for these docking models were a homology model of

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UmuD (33) and a homology model of full-length DNA pol III α (36). Protein complexes where

predicted by docking DNA pol III α with UmuD using ClusPro 2.0 (37-40), GRAMM-X (41),

and PatchDock (42). The top 10 results from each method were analyzed and compared. Local

docking was performed using the RosettaDock server (43).

3.2.4 Thermal stability assay

A thermal stability assay was used to determine the melting temperature of UmuD variants

relative to wild-type, as previously described (44). To determine whether mutations at positions

D91 and G92 disrupt the stability of UmuD, melting temperatures of these variants were

compared to those of wild-type. Samples containing 20 µM of each variant in 50 mM HEPES,

pH 7.5, 100 mM NaCl and 25x Sypro Orange (Invitrogen) were exposed to temperatures from 25

°C to 80 °C while monitoring the fluorescence emission intensity at 575 nm. Melting

temperatures Tm were determined by taking the first derivative of the melting curves, as

previously described (29).

3.2.5 RecA/ssDNA facilitated cleavage assay

Reactions were assembled as previously described (33) and incubated at 37 °C for 45 minutes.

After incubation, the cleaved product UmuD′ was separated from full-length UmuD using 18%

SDS-PAGE. Bands were then analyzed using the image analysis software ImageQuant TL

(Amersham Biosciences). Control reactions in the absence of RecA, ssDNA and ATPγS were

carried out to determine the amount of UmuD′ present due to spontaneous cleavage.

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3.2.6 Tryptophan fluorescence assay

The equilibrium dissociation constant Kd between DNA pol III α and the UmuD variants were

determined with a Varian Cary Eclipse Fluorescence Spectrophotometer, as previously described

(29). DNA pol III α (5 µM in 50mM HEPES, pH 7.5 and 100 mM NaCl) was titrated with

varying volumes of 200 - 400 µM UmuD variants. Tryptophan fluorescence quenching was used

to quantitate binding constants, as previously described (29).

3.3 RESULTS

3.3.1 UmuD inhibits α binding to ssDNA

In DNA stretching experiments, a single double-stranded λ-DNA molecule was captured

between two polystyrene beads, one held in an optical trap and the other fixed on a micropipette

tip. As the distance between the beads increases, measurements of the force on the DNA

molecule yield a force-extension curve (Figure 3.2A, solid black line). At a constant force of

62.6 ± 0.5 pN, the dsDNA molecule undergoes a force-induced melting transition to ssDNA.

This overstretching transition has been established as force-induced melting in the presence of

DNA binding proteins such as α, which is the case for the experiments presented in this work

(34). When the tension on the DNA molecule is released (Figure 3.2A, dashed black line), the

ssDNA generated by force anneals immediately into dsDNA, and the curve exhibits minimal

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hysteresis, or mismatch between DNA extension and release curves. The molecule is a well-

characterized combination of dsDNA and ssDNA along the force-induced melting transition

(45), so waiting at constant extension for a fixed time exposes ssDNA to proteins in solution.

The protein-bound ssDNA exhibits a change in observed length upon DNA release, which is a

direct measurement of protein binding to ssDNA. This single molecule technique has been

established as a quantitative method of characterizing α-ssDNA binding (31). As expected,

constant extension experiments in the presence of 250 nM α exhibit large hysteresis, indicating

significant ssDNA binding (Figure 3.2B). Fits to Equation 3.1 yield the fraction of ssDNA bound

by α, which agrees with previous results obtained by this method (31).

Introducing the DNA damage response protein UmuD disrupts the binding of α to ssDNA

(Figure 3.3A). Constant extension experiments generate ssDNA for 30 minutes in the presence

of both α and UmuD, and the fraction of ssDNA bound by α decreases with UmuD

concentration. Control experiments demonstrate that UmuD does not bind DNA, since force

extension curves in the presence of UmuD are the same within uncertainty as those of DNA only

(Figure 3.2B, purple). Therefore the interaction between UmuD and α inhibits α binding to

ssDNA. A simple DNA binding isotherm (Equation 3.4) fit to the fraction of α bound as a

function of effective UmuD concentration in solution yields the apparent equilibrium

dissociation constant Kdapp

= 340 ± 103 nM between UmuD and α in the presence of ssDNA

(Figure 3.3B).

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Figure 3.3 The fraction of ssDNA bound by α decreases with increasing UmuD

concentration.

(A) Force extension (solid black line) and release (open circles) curves for DNA in the absence

(black) and presence of α and UmuD (open circles). Open circles are data points, and solid color

lines are fits to Equation 3.1, which yield the fraction of ssDNA bound to α at each UmuD

concentration. Fractions shown in these representative curves are 0.58 ± 0.02 in the absence of

UmuD (green), 0.44 ± 0.02 at 200 nM UmuD (blue), 0.27 ± 0.02 at 500 nM UmuD (red), 0.09 ±

0.01 at 1 μM UmuD (brown), and 0.06 ± 0.01 at 3 μM UmuD (purple). (B) Fraction of ssDNA

bound by α as a function of effective UmuD concentration in solution (Equation 3.5). Error bars

represent standard error (N ≥ 3) for all points except 2.5 μM, which represents propagated error.

The solid line is a χ2 fit to a simple DNA binding isotherm (Equation 3.4) that yields apparent

equilibrium dissociation constant Kdapp

= 340 ± 103 nM between UmuD and α in the presence of

ssDNA, and a saturated α-ssDNA binding fraction (fsat = 0.51 ± 0.05) consistent with previous

single molecule results (31).

3.3.2 Specific UmuD variants disrupt the UmuD-α interaction

To predict potential α binding sites on UmuD, we used three global protein-protein docking

methods. All three methods predicted an ensemble of complexes with UmuD binding near the N-

terminal domain and C-terminal domain of DNA pol III α, consistent with the two previously

characterized UmuD binding sites (29). At the C-terminal domain, a number of docking models

suggested the formation of a salt bridge (Figure 3.4A) between the arginine residue of DNA pol

III α at position 1068 (Figure 3.4B) and the aspartic acid residue of UmuD at position 91 (Figure

0

10

20

30

40

50

60

70

0.25 0.30 0.35 0.40 0.45 0.50 0.55 0.60

Forc

e (

pN

)

Extension (nm/bp)

0200500 3000 1000

α (nM):

DNA only

UmuD (nM):

250 250 250 250 250

0

0.1

0.2

0.3

0.4

0.5

0.6

0 500 1000 1500 2000 2500

Fra

ctio

n o

f ss

DN

A b

ou

nd

by

α

UmuD concentration in solution (nM)

A B

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3.4C). As a result, UmuD residues D91, along with its adjacent neutral residue G92, were each

mutated to lysine in order to disrupt this salt bridge (Figure 3.4C). We did not construct

corresponding mutants in DNA pol III α at position 1068 because such a mutant would likely

disrupt DNA binding as well.

Figure 3.4 Docking model predicts residues involved in the interaction between DNA pol

III α and UmuD.

Pol III α UmuD2

D91

G92

R1068

Pol III α

R1068

fingersdomain

palm domain

thumbdomain

PHP domain

C-terminal domain

D91

G92

UmuD2

A

B

C

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(A) The docking model predicts a salt bridge between the C-terminal domain of DNA pol III α

(pink) and UmuD (yellow) at α residue R1068 (green) and UmuD residue D91 (blue). UmuD

residue G92 (red) may also be involved in this interaction. (B) The homology model of α (36)

showing arginine residue R1068 (green). The C-terminal domain (residues 917-1160) containing

the binding sites for the β clamp, UmuD, and ssDNA is shown in pink. (C) The homology model

of full-length UmuD (33) showing the residues D91 (blue) and G92 (red) predicted to bind to

DNA pol III α by protein-protein docking studies. The arms of UmuD are shown here in a

“trans” conformation where the arm of one monomer (both arms shown in purple) is bound to

the globular domain of the other monomer (both globular domains shown in yellow). The active

site residues S60 and K97 (cyan) cleave the N-terminal arms (residues 1-24) to form UmuD′.

To verify that the mutations did not destabilize UmuD, the melting temperatures of each UmuD

variant were determined (Figure 3.5A). It should be noted that UmuD has two melting

transitions, which have been assigned to the dissociation of the arms from the globular domain

(see drawing in Figure 3.5A) and the melting of the globular domain, respectively (46). Both

melting transitions of the UmuD variants are comparable to those of wild-type UmuD, indicating

that the variants are properly folded. To test the effect of each mutation on the cleavage activity

of UmuD, a RecA/ssDNA-facilitated UmuD cleavage assay was also performed. All variants

were able to cleave efficiently to form the cleavage product UmuD′ (Figure 3.5B), so these

mutations do not alter UmuD enzymatic activity. Because UmuD can undergo spontaneous

cleavage, control reactions where RecA/ssDNA was not added to the UmuD variants were also

carried out. The amount of UmuD′ present in both the control reactions and the reactions with

RecA/ssDNA were quantified separately to distinguish the amount of UmuD′ produced only in

the RecA/ssDNA facilitated reaction (Figure 3.5B). Thus, the UmuD variants constructed show

similar stability and similar RecA-ssDNA-faciliated cleavage efficiency as wild-type UmuD.

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Figure 3.5 UmuD variants are structurally stable and enzymatically active.

(A) Melting temperatures of all UmuD variants. The N-terminal “arms” dissociate from the

globular domain (drawing above) in the first transition (dashed), and the globular domain melts

in the second transition (solid). (B) Relative amount of UmuD′ produced by each variant in the

RecA/ssDNA-facilitated self-cleavage reaction (45 min at 37 °C, drawing above), in the absence

(dashed) and presence (solid) of RecA/ssDNA. Thermal stability and self-cleavage activity of all

variants is similar to wild-type UmuD, suggesting that the mutations had minimal impact on

protein stability and function. Error bars represent standard error (N ≥ 3).

As shown in Figure 3.6, in the absence of DNA the UmuD variant D91K disrupted the DNA pol

III α-UmuD interaction by a 15-fold increase in Kd (18 ± 1.7 µM, compared to 1.1 ± 0.6 µM for

wild-type UmuD) while no change was seen with the adjacent UmuD variant G92K (Kd = 1.3 ±

0.5 µM). When both positions were changed to lysine, D91K-G92K, a similar effect of

decreased binding to α was observed (Kd = 33 ± 9.6 µM), confirming this position as a binding

site for DNA pol III α. Although it is initially surprising that an adjacent residue mutation does

not also disrupt UmuD-α interactions, unlike D91, we predict that a side chain at 92 would be

angled away from the surface of UmuD (Figure 3.4A), so it is less likely to participate directly in

the interaction.

UmuD globular domain

UmuD “arms”

“Arms down” “Arms up”

0

10

20

30

40

50

60

Wild-type D91K G92K D91K-G92K

Tem

pe

ratu

re ( C

)

UmuD

UmuD + RecA/ssDNA

UmuD only

UmuD UmuD′

RecA/ssDNA

0

20

40

60

80

100

Wild-type D91K G92K D91K-G92K

Um

uD

′(%

)

UmuD

A B

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Figure 3.6 Binding curves between pol III α and UmuD variants measured by tryptophan

fluorescence quenching.

(A) The equilibrium dissociation constant Kd is 1.1 ± 0.6 µM. (B) Binding to α is compromised

by the D91K (Kd = 18.1 ± 1.7 µM) mutation relative to wild-type UmuD (29). (C) The G92K

variant (Kd = 1.3 ± 0.5 µM) binds α with nearly the same affinity as wild-type UmuD. (D) In

contrast, the binding affinity of the D91K-G92K variant (Kd = 32.5 ± 9.6 µM) is significantly

weaker than that of the D91K variant. This suggests that both the D91 and G92 residues are

involved in the interaction of UmuD and α. Error bars indicate standard error (N ≥ 3).

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3.3.3 Specific variants disrupt UmuD inhibition of α binding to ssDNA

We used single molecule DNA stretching experiments to test whether the three UmuD variants

retain the ability to disrupt binding between α and ssDNA. We previously showed using this

single molecule method that α possesses two distinct DNA binding activities: the (HhH)2 domain

binds dsDNA whereas the C-terminal domain containing the OB-fold domain binds ssDNA (31).

This method allows us to probe specifically the binding of α to ssDNA without the potential

complications of DNA secondary structure or dsDNA binding. The biochemical results show

that the D91K mutation compromises the ability of UmuD to bind α, and single molecule

experiments demonstrate that the fraction of ssDNA bound by α in the presence of 1 μM UmuD

D91K is only slightly smaller than that of α alone (Figure 3.7A). UmuD G92K has an affinity for

α similar to that of wild-type UmuD, and DNA stretching shows that this variant retains most of

its ability to inhibit α binding to ssDNA (Figure 3.7B). However, the double mutation D91K

G92K yields a UmuD variant whose binding to α is dramatically weakened, and is completely

unable to disrupt α-ssDNA binding (Figure 3.7C). UmuD residue D91 is therefore required for

UmuD to bind α and disrupt its binding to ssDNA. Residue G92 also participates in the

interactions that are responsible for UmuD inhibition of α-ssDNA binding. Collectively, these

results show that these direct interactions between UmuD and α are responsible for the ability of

UmuD to inhibit α binding to ssDNA.

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Figure 3.7 UmuD variants have compromised ability to disrupt α binding to ssDNA.

(A-C) Force extension (solid black line) and release (open circles) curves for DNA in the

absence (black) and presence of protein (open circles). Open circles are data points, and solid

color lines are fits to Equation 3.1, which yield the fraction of ssDNA bound by α. (A) The

fraction of α-bound ssDNA in the presence of 1 μM UmuD D91K (blue, 0.54 ± 0.02) is similar

to that of α alone (green). The D91K variant lost the ability to inhibit α-ssDNA binding relative

to wild-type UmuD (brown), which indicates that the D91 residue is required for the interaction

between α and UmuD that disrupts α binding to ssDNA. (B) The G92K variant (red, 0.23 ± 0.02)

partially retains its ability to disrupt the interaction between α and ssDNA. (C) The D91K-G92K

mutation (purple) fully abolishes the ability of UmuD to disrupt α-ssDNA binding, and fraction

of ssDNA bound to α is the same without the UmuD variant (0.58 ± 0.02). (D) Fraction of

ssDNA bound to α in the presence of 1 μM UmuD variants. These single molecule results

indicate that UmuD residue D91 is essential for the interaction between UmuD and α that

disrupts α binding to ssDNA, but G92 is also involved in the interaction.

0

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60

70

0.25 0.30 0.35 0.40 0.45 0.50 0.55 0.60

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e (

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DNA only

D91K1 μM UmuD:250 nM α

WT no UmuD

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G92K1 μM UmuD:250 nM α

no UmuDWT

0

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DNA only

no UmuDD91K-G92KWT1 μM UmuD:250 nM α

0

0.1

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0.4

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0.6

Wild-type D91K G92K D91K-G92K no UmuD

Fra

ctio

n o

f ss

DN

A b

ou

nd

to

α

UmuD

A B

C D

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3.4 DISCUSSION

In this work, we used a single-molecule method to demonstrate that UmuD inhibits the binding

of α to ssDNA through its interaction with α. The apparent equilibrium dissociation constant

Kdapp

between UmuD and α is 340 ± 103 nM in the presence of ssDNA, which is similar to a

previous measurement of the equilibrium dissociation constant between α and UmuD (Kd = 1.1 ±

0.6 μM) determined by using a tryptophan fluorescence binding assay in the absence of DNA.

The reasonable agreement between apparent binding affinity and direct binding affinity implies

that direct UmuD interactions with α are responsible for ssDNA binding inhibition. In addition,

the measured apparent binding affinity between α and UmuD is within the range of cellular

UmuD concentrations, suggesting that this interaction plays an important role in regulating α

activity in vivo (47).

In addition to directly demonstrating that UmuD inhibits α binding to ssDNA, we used protein-

protein docking models to identify potential UmuD-α interaction sites. The resulting models

predicted that binding between UmuD and α involves UmuD residues D91 and G92 and α

residue R1068. Biochemical experiments confirmed that that corresponding UmuD variants

exhibit a compromised ability to bind α, despite the fact that the variants were demonstrated to

be thermally stable and active for cleavage. Single-molecule experiments showed that the D91K

variant completely fails to disrupt the α-ssDNA interaction, while the G92K variant only

partially inhibits the ability of α to bind ssDNA. These results demonstrate that a direct α-UmuD

interaction at these residues is responsible for UmuD inhibition of α-ssDNA binding. Another

UmuD variant at position 91, D91A, has been shown to disrupt the UmuD-DinB interaction (26),

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suggesting the existence of a general binding site for polymerases on UmuD. In addition, peptide

mapping experiments show that this region of UmuD provides a binding site for the protease

ClpXP, which plays a role in modulating mutagenesis by degrading UmuD and UmuD′ as well

as DinB (48, 49). Furthermore, the UmuD G92D mutation is poorly cleavable, but when this

mutation was constructed in the context of UmuD′, cells harboring this variant were mutable to a

similar extent as cells harboring wild-type UmuD (50, 51), suggesting that the G92D mutation

does not alter the ability of UmuD′ to facilitate UmuC-dependent mutagenesis. On the other

hand, the UmuD G92C variant was as proficient for cleavage as wild-type UmuD (52).

Therefore, this region of UmuD seems to be an important site for a number of protein

interactions.

The C-terminal domain of α facilitates numerous interactions necessary for efficient replication,

as it interacts with the β clamp (30), ssDNA (31), and the τ subunit of the clamp loader (53, 54).

The interaction between α and the β clamp is essential for high processivity. However, since

replication on the lagging strand is carried out in a series of Okazaki fragments that are

synthesized in a discontinuous manner, the polymerase on the lagging strand must be recycled

for each Okazaki fragment. Although the exact mechanism of the processivity switch is

unknown, the OB fold of α has been implicated as a sensor for ssDNA such that when synthesis

of an Okazaki fragment is completed, the affinity of α for the β clamp is decreased and α is

released from the clamp and from DNA (55-57). Thus, the interaction between α and ssDNA is

proposed to act as a processivity switch. In this work, we demonstrated that SOS-induced levels

of UmuD inhibit binding of α to ssDNA. UmuD also inhibits binding of α to the β clamp, and

these two mechanisms likely work together to facilitate polymerase exchange.

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UmuD, together with UmuC, specifically decrease the rate of DNA replication and therefore

were proposed to participate in a primitive DNA damage checkpoint (21-23). We previously

showed that UmuD, but not the cleaved form UmuD′, disrupts the binding of α to the β clamp,

which provides a possible molecular explanation for the role of UmuD in a primitive checkpoint

(29). The question then arises of the role of UmuD disruption of ssDNA binding by α. It has

been shown that DNA damage on the lagging strand does not disrupt DNA replication, whereas

DNA damage on the leading strand may severely disrupt replication or may cause leading strand

replication to occur discontinuously as the polymerase can re-initiate synthesis downstream of

the damage (8, 9, 11). Polymerases that encounter DNA damage can also become stalled in a

futile cycle of insertion and excision of nucleotides (58) as they fail to copy the damaged DNA.

Our observations suggest that UmuD would then rescue the stalled polymerase by preventing α

from binding to ssDNA or to the β clamp, thereby allowing DNA repair proteins or translesion

DNA polymerases access to the damaged DNA.

Taken together, our findings suggest that UmuD specifically disrupts the interaction between α

and ssDNA, inhibiting access to the ssDNA template by the replicative polymerase as part of the

primitive DNA damage checkpoint to allow DNA repair. UmuD may also prevent binding of α

to ssDNA to facilitate polymerase exchange, allowing an error-prone TLS polymerase to copy

damaged DNA so that DNA replication may proceed. Our results demonstrate a new mechanism

by which UmuD may regulate the cellular response to DNA damage.

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49. Neher, S.B., Sauer, R.T., and Baker, T.A. (2003) Distinct peptide signals in the UmuD

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Chapter 4: Replication by E. coli DNA pol III α is inhibited by

direct binding to the OB domain of single stranded DNA binding

protein

Michelle C. Silva designed bulk biochemical experiments, purified proteins, performed

experiments, analyzed the data, and wrote the manuscript; Kiran Prant designed single molecule

experiments, analyzed the data, and wrote the manuscript; Jana Sefcikova designed primer-

extension assay, purified proteins, and wrote the manuscript; Susie Nimipattana performed single

molecule experiments and analyzed data; Mark C. Williams and Penny J. Beuning designed

experiments and wrote the manuscript.

4.1 INTRODUCTION

During replication, genome integrity must be efficiently maintained by DNA polymerases. In

Escherichia coli (E. coli), processive replication of undamaged DNA is accomplished by the

DNA polymerase III (DNA pol III) holoenzyme. It consists of ten subunits which are further

organized into three subassemblies: the core, the β processivity clamp, and the clamp loader

complex (1, 2). Polymerase activity is contained in the core subassembly which consists of the α

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polymerase subunit, the ε proofreading subunit, and the θ subunit. The high processivity of the

holoenzyme is conferred by the β processivity clamp which encircles DNA and tethers the core

to its DNA substrate. This clamp is loaded onto DNA with the help of a clamp loader complex

consisting of six different subunits: τ, γ, δ, δ′, χ, and ψ. The γ subunit along with δ and δ′ load the

β processivity clamp on to DNA with concomitant ATP hydrolysis (1, 2). The τ subunit

coordinates replication on both the leading and lagging strands by coupling the core to the clamp

loader complex (3) while the χ/ψ complex helps regulate replication on the lagging strand (4).

Due to the discontinuous nature of replication on the lagging strand, a significant amount of

ssDNA may be present at one time which is coated with single-stranded DNA binding protein

(SSB) preventing ssDNA from forming secondary structures and protecting the ssDNA from

chemical and nucleolyitc attack (5-7).

SSB is a homo-tetramer with a D2 axis of symmetry (8). Each 178 amino acid-long monomer

consists of an N-terminal globular domain and a disordered C-terminal tail (9). The N-terminal

globular domain of SSB possesses an oligonucleotide/oligosaccharide-binding (OB) domain that

binds ssDNA via stacking interactions with one phenylalnine (F61) and two tryptophan (W41

and W55) residues of SSB (10-15). Changing residue H55 to either tyrosine or lysine has been

shown to disrupt the tetramer interface (16). SSB binds ssDNA by wrapping the DNA around the

homo-tetramer in two binding modes: (SSB)35 and (SSB)65 where the integers 35 and 65

represent the number of nucleotides contacting the protein (17). In the (SSB)35 binding mode,

ssDNA only wraps around two monomers of the homo-tetramer, promoting high cooperativity.

On the other hand, the (SSB)65 binding mode favors limited cooperativity and ssDNA wraps

around all four monomers (17).

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In addition to binding and protecting ssDNA, SSB also serves as a hub for at least 15 proteins

involved in numerous DNA processing pathways, such as proteins involved in homologous

recombination, DNA pol IV (18) and pol V (19) in damage tolerance, and the χ subunit of DNA

pol III in replication (20). Most of these proteins have been found to bind the C-terminal tail

suggesting that SSB uses this tail to facilitate interactions with other proteins involved in DNA

maintenance (21). The temperature sensitive allele ssb-113, encoding the mutation P177S (22),

impairs DNA replication at temperatures higher than 30 °C (23, 24). The P177S mutation has

been shown to decrease the interaction with proteins that bind this C-terminal tail (20).

SSB, in addition to protecting ssDNA present at the replication fork, also has been observed to

directly impact replication activity of DNA pol III. SSB increases processivity of the polymerase

when all of the subunits of DNA pol III are present. In contrast, when only the core subunits α, ε,

θ are present, SSB inhibits replication (25). This inhibition is alleviated when the χ subunit of the

clamp loader complex is present due to a direct interaction between χ and the C-terminal tail of

SSB (4, 26-28).

Although much work has been focused on aspects that suppress inhibition of the α polymerase

subunit by SSB, factors contributing to the inhibition have not been probed in detail. In this

report, we demonstrate that the OB-fold domain of SSB directly binds to the C-terminal domain

of the α polymerase subunit of DNA pol III. We also demonstrate that the α subunit stabilizes

SSB on DNA. Taken together, our findings suggest that the inhibition of DNA pol III by SSB is

due to the direct interaction between SSB and the α subunit and indirectly due to SSB binding

ssDNA.

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4.2 MATERIALS AND METHODS

4.2.1 Proteins and Plasmids

His-tagged DNA pol III α subunit was expressed from pET28a which was provided by Dr.

Meindert Lamers and Dr. John Kuriyan (UC Berkeley) and purified using the protocol

previously described (29). The α truncations were constructed as previously described (30).The

plasmid encoding wild-type SSB, pEAW134, was provided by Dr. Mark Sutton at University at

Buffalo and expressed in BL21-DE3 competent cells (Novagen). Cells were lysed using

lysozyme (Sigma) and purified using the established protocol (31) which includes precipitation

with polymin P and ammonium sulfate, followed by an ssDNA cellulose column. Purified SSB

was stored at -20 °C in a buffer containing 50% glycerol to prevent freezing. High amounts of

glycerol can affect the outcome of various experiments, especially primer extension assays.

Consequently, before every experiment, the buffer was exchanged using Zeba spin columns

(Thermo Scientific) to a buffer appropriate for that assay. The SSB variants F61A, D91N, and

P177S (P177S the mutation encoded by the ssb-113 temperature sensitive allele; this SSB variant

is referred to as SSB-113) were created by site-directed mutagenesis using a QuikChange kit

(Agilent). The plasmid encoding the SSB-OB truncation (residues 1-113), pSSBOB, was

developed from pEAW134 by inserting stop codons in all reading frames after the 113th

residue.

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The disordered C-terminal tail of SSB contains mostly acidic residues (32). Consequently, when

this C-terminal tail is removed as with our SSB-OB truncation, the pI changes from 6 for full-

length SSB to 9 for SSB-OB (33). Therefore, we developed the following method to purify SSB-

OB. Cell pellets from 2 L of cell culture were thawed overnight at 4 °C in SA buffer (50 mM

Tris, pH 8.3; 1 mM EDTA; 20% glycerol; 0.1 M NaCl; 1 mM dithiothreitol; ¼ protease inhibitor

tablet (Roche)) and then cells were lysed using lysozyme (300 µg/mL; Sigma), DNaseI (1 µg/mL

Roche), and a freeze-thaw cycle. Lysate was separated from cell debris by centrifugation at

12,000 x g and 4 °C for 1 hr and sterile-filtered using a 0.45 µm membrane filter (GE

Healthcare).

The lysate was loaded onto a 5 mL HiTrap SP FF column (GE Healthcare) which was

equilibrated with SA buffer. The column was washed with five column volumes of SA and then

eluted with a gradient of 0-100% SB buffer (50 mM Tris, pH 8.3; 1 mM EDTA; 20% glycerol; 1

M NaCl; 1 mM dithiothreitol) over 15 column volumes. Since SSB-OB was not retained on the

column, the flow-through was collected and applied to the column a second time. This allowed

for the separation of impurities that are retained on the HiTrap SP FF column.

The column load and wash were collected and loaded onto 2 x 5 mL HiTrap DEAE FF columns

(GE Healthcare) (10 mL total column volume) equilibrated with SA buffer. The column was

washed with 10 column volumes and then eluted with a gradient of 0-100% SB buffer over 15

column volumes. This column was repeated a second time. Once again, SSB-OB was not

retained on the column and so the DEAE column load and wash were combined for further

purification.

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Ammonium sulfate was added to a final concentration of 1 M. The mixture was then loaded onto

2 x 5 mL HiTrap phenyl-sepharose FF columns (GE Healthcare) (10 mL total column volume)

pre-equilibrated with PSA buffer (50 mM Tris, pH 8.3; 1 mM EDTA; 20% glycerol; 0.1 M

NaCl; 1 mM dithiothreitol; 1 M ammonium sulfate). The phenyl-sepharose column was washed

with 10 column volumes of PSA. SSB-OB eluted approximately halfway through a gradient of

0-100% SA buffer over 15 column volumes. The fractions containing SSB-OB were pooled and

the protein was concentrated using Vivaspin 6 centrifugal concentrators (5,000 MWCO;

Vivascience) to less than 2 mL. At this point, SSB-OB was approximately 75% pure.

This partially purified, concentrated SSB was then injected onto a 300-mL Superdex 75 size

exclusion column (GE Healthcare) using SA buffer. Fractions containing SSB-OB were pooled,

concentrated using Vivaspin 6 centrifugal concentrators (5,000 MWCO) and stored in SSB

storage buffer (20 mM Tris, pH 8.3; 1 mM EDTA; 50% glycerol; 0.5 M NaCl; 1 mM

dithiothreitol) in the same manner as full-length SSB (31). We have found that SSB-OB is

insoluble in buffer that does not contain a reducing agent. After the size exclusion column, SSB-

OB was found to be approximately 90% pure, producing a total yield of 13 mg as quantified by

Bradford assay (Bio-Rad).

4.2.2 Primer-Extension Assay

The 30-nucleotide primer and 100-nucleotide template strands used for the primer-extension

assay (Eurofins MWG Operon) were purified using denaturing polyacrylamide gel

electrophoresis followed by labeling of the primer with 32

P at the 5′ end as previously described

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(34, 35). The sequences are as follows: primer, 5′

GCATATGATAGTACAGCTGCAGCCGGACGC 3′; and template, 5′

GGATAACAATTTCACACAGGAAACAGCTATGACCATGATGGTTACTCAGATCAGGC

CTGCGAAGACCTGGGCGTCCGGCTGCAGCTGTACTATCATATGC 3′. The DNA

substrate was prepared by combining equal amounts (500 nM) of each strand in annealing buffer

(20 mM HEPES, pH 7.5; 5 mM Mg(OAc)2). DNA was annealed by first denaturing at 95 °C for

2 min, incubating at 50 °C for 1 hr and then allowing to cool to 37 °C.

DNA pol III α polymerase activity on a 32

P end labeled primer-template DNA substrate was

assayed in the presence of wild-type SSB and SSB variants as previously described (34).

Reactions were assembled with 50 nM α, 0-500 nM SSB (tetramer concentration) and 100 nM

32P primer-template in primer extension buffer (30 mM HEPES, pH 7.5; 20 mM NaCl; 10 mM

MgSO4; 4% glycerol; 100 µg/mL BSA; 1 mM dithiothreitol). Replication was initiated with 100

µM dNTPs at 37 °C and then quenched with stop buffer (50 mM EDTA; 85% formamide;

0.025% bromophenol blue; 0.025% xylene cyanol) at selected time points (0, 5, 20 and 60

minutes). All reactions were analyzed on a denaturing 12% polyacrylamide gel and imaged using

a phosphor screen and a Storm 860 Phosphorimager (GE).

4.2.3 Tryptophan Fluorescence Quenching Assay

Binding constants were determined by observing the change in intrinsic fluorescence of

tryptophan residues of the α subunit in the presence of varying concentrations of SSB as

previously described (30). Varying amounts of wild-type SSB and SSB variants (100-200 µM

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monomer stock concentrations) were added to 5 µM α subunit in W buffer (50 mM HEPES, pH

7.5 and 100 mM NaCl). Because SSB also contains tryptophan residues, fluorescence

contributed by SSB alone was subtracted. SSB/ssDNA binding was detected by titrating varying

amounts of 50 µM 24-mer ssDNA (Eurofins MWG Operon) into 5 µM SSB variants (monomer

concentration) in W buffer.

4.2.4 Single Molecule Force Spectroscopy using Optical Tweezers

To label the 3′ and 5′ ends of the same strand, lambda DNA (Roche, 48,500 bp) with two single-

stranded 12 nt 5′ overhangs was digested with ApaI (Fermentas, Fast Digest restriction enzyme)

for 15 minutes at 37 °C to create 3′ and 5′ overhangs on the same strand. The reaction was

terminated by heat inactivation for 20 minutes at 65 °C. In the next step, the nucleotides, biotin-

14-dATP, biotin-14-dCTP (Invitrogen), dTTP and dGTP (Fermentas) were incorporated into 5′-

overhang in the presence of Klenow exo- DNA polymerase for 45 minutes at 37 ˚C . The

reaction was terminated by heat inactivation for 15 minutes at 75 ˚C and was purified using

ethanol precipitation. Biotinylated oligonucleotide (cTcTcTcTctcttctctcttctcttggcc, where T

=Biotin-dT, a gift from Dr. Eriks Rozners, Binghamton University) was annealed to the 3′

overhang to the purified DNA (100:1 oligonucleotide:DNA) by heating the reaction mixture to

65 ˚C for 10 minutes, followed by slow cooling to room temperature. Then, the ligation reaction

was carried out at room temperature for 60 minutes with T4 DNA ligase (Fermentas, Fast

Ligase) and the DNA was purified using ethanol purification. The resulting DNA construct is

38,500 bp long with biotin at 3′- and 5′-ends of the same strand.

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After successfully labeling both ends of the same stand with biotin, the DNA is captured by

attaching to two streptavidin beads (Bangs Laboratories) where one is trapped in an optical laser

trap and the other is attached to a glass micropipette by suction (Figure 4.1A and the inset of

Figure 4.1C). The force-extension measurements were carried out by measuring the force on

trapped beads as a function of distance (nm/nt) controlled by moving the pipette a known

distance away from the laser trap to stretch the DNA between the two beads (Figure 4.1B). When

DNA was stretched to ~60 pN, a constant force transition was observed in which DNA was

converted from ssDNA to dsDNA (Figure 4.1B). However, when this process was reversed, the

DNA strands anneal and double-stranded DNA is recovered. In order to obtain ssDNA between

the two beads, we used the enzymatic activity of T7 polymerase. T7 DNA polymerization and

exonucleolysis activities can be modulated by controlling the force exerted on the DNA (Figure

4.1B). Exerting a force above 40 pN increases the exonucleolysis activity of T7 DNA

polymerase which is unaffected by the presence of dNTPs (36). In our experiments, we were

able to detect T7 exonuclease activity in real time (Figure 4.1C), which converts dsDNA to

ssDNA . The newly formed ssDNA was then stretched in the presence and absence of SSB. To

investigate the binding affinity of SSB to ssDNA in the prescence of DNA pol III α, the α

subunit was added along with SSB.

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Figure 4.1 5′ and 3′ biotin-labeled ssDNA was constructed using exonucleolysis by T7 DNA

polymerase.

(A) Schematic diagram of DNA stretching using optical tweezers. 38,500 bp long λDNA was

prepared as described and attached between two beads, one held on the tip of a glass pipette and

the other in an optical trap. (37) (B) Force-extension curves for dsDNA (black solid and dotted

lines) and ssDNA (blue solid and dotted lines). The arrows show the direction of polymerization

and exonucleolysis. (C) When dsDNA is stretched in the presence of T7 DNA polymerase and

held at ~50 pN (red solid line), dsDNA (black solid and dotted lines) is converted to ssDNA

(blue solid and dotted lines) by exonucleolysis.

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4.3 RESULTS

4.3.1 DNA pol III α interacts with the OB fold of SSB

It has been previously determined that SSB inhibits replication by the core subunits of DNA pol

III (25). Under our conditions, in which a 5ʹ 32

P-labeled primer-template was extended by the α

subunit of DNA pol III in the presence of wild-type SSB, we observed that inhibition increases

with increasing concentration of SSB (Figure 4.2), further supporting previous work (25).

Although studies have been conducted to determine how this inhibition is overcome (4, 26-28),

the mechanism of inhibition has not been probed in detail.

Figure 4.2 SSB inhibits primer extension by DNA pol III α.

(A) A 5′ 32

P-end labeled primer is extended by DNA pol III α in the presence of wild-type SSB.

Polyacrylamide gels were used to resolve the extended primer. (B) As the SSB concentration is

increased, bands representing full or partial extension of the DNA primer become less intense

indicating inhibition of DNA replication by SSB.

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The observations that SSB inhibits the α subunit, but stimulates the activity of other DNA

polymerases such as DNA pols II and IV (18, 38), suggest that there may be a direct interaction

between α and SSB. To test this, a tryptophan fluorescence quenching assay was used to detect

binding. When increasing amounts of wild-type SSB were added to the α subunit, a fluorescence

quenching effect was observed, confirming that wild-type SSB binds to the α subunit (Figure

4.3). The equilibrium dissociation binding constant KD was determined to be 1.8 ± 0.4 µM

(Figure 4.3), suggesting that SSB has a higher affinity for the α subunit than for the χ/ψ complex

whose binding constant KD was previously determined to be 8.9 ± 0.7 µM (28).

Figure 4.3 SSB binds DNA pol III α with a dissociation binding constant, KD, of 1.8 ± 0.4

µM.

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To localize the α binding site on SSB, the SSB-113 variant, which contains the C-terminal tail

mutation P177S (22), was employed (Figure 4.4). This mutation, which is also associated with

the ssb-113 temperature sensitive allele (22), has been shown to disrupt the interaction between

SSB and its binding partners whose binding sites have been located, including the χ subunit of

DNA pol III (39-41). The binding constant between the α subunit and SSB-113 was determined

to be 0.18 ± 0.1 µM (Figure 4.5A), a 10-fold increase in binding affinity when compared to wild-

type SSB. This suggests that unlike other SSB binding partners, α does not bind the C-terminal

tail of SSB. To determine whether the globular OB-fold domain of SSB binds α, a truncation of

SSB that contains only the OB fold (resides 1-113; SSB-OB) was constructed (Figure 4.4). The

binding constant KD for this truncation was determined to be 2.8 ± 0.2 µM (Figure 4.5A),

suggesting that α binds this domain. To our knowledge, no other protein has yet been shown to

bind directly to this domain of SSB.

To further localize the binding site in this domain, two SSB variants were constructed; SSB

F61A and SSB D91N (Figure 4.4). It is known that the residue F61 interacts with ssDNA by

stacking with the nucleotide bases of ssDNA. Changing this position to an alanine has been

shown to disrupt this interaction (10). The binding constant between SSB F61A and the α

subunit was determined to be 2.2 ± 1.5 µM (Figure 4.5A), similar to that of wild-type SSB

suggesting that SSB binds α and ssDNA at distinct sites of SSB.

The residue D91 was selected as a possible binding site because it lies on the surface of the N-

terminal globular domain. As shown in Figure 4.4, each of the monomers are concave in shape

with the C-terminal tail extending from one end, the ssDNA binding residues located in the

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pocket, and the D91 residue positioned at the other end. To test whether D91 is involved in

binding α, the SSB D91N variant was constructed. The D91N mutation did not affect the ability

of SSB to bind ssDNA (Figure 4.5B). The binding constant between SSB D91N and the α

subunit was determined to be 10.9 ± 2.3 µM (Figure 4.5A), an approximately five-fold decrease

in binding. We also constructed this mutation in SSB-OB. The truncated SSB with this mutation,

SSB-OB D91N, also showed a slight decrease in binding (4.0 ± 0.7 µM) when compared to

otherwise wild-type SSB-OB (Figure 4.5A). This confirms that the α subunit binds the N-

terminal globular OB fold of SSB.

Figure 4.4 The structure (9) of the SSB homo-tetramer with the SSB variants used in this

work indicated.

The phenylalanine residue at position 61 (blue) is one of the residues responsible for binding to

ssDNA. Changing the residue to an alanine resulted in decreased binding affinity between SSB

and DNA (10). P177S (orange) located in the unstructured and unresolved C-terminal peptide is

the mutation associated with the ssb-113 temperature sensitive allele (22) and has been shown to

disrupt the interaction with various proteins including the χ subunit of DNA pol III (4). D91N

(purple) disrupts binding to DNA pol III α.

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Figure 4.5 SSB D91N disrupts the interaction with DNA pol III α but not with ssDNA.

(A) KD values were determined for the interaction between DNA pol III α and SSB variants. A 5-

fold decrease in binding was observed with the SSB D91N variant and a 10-fold increase in

binding with SSB-113, suggesting that DNA pol III α binds the OB fold of SSB and not the C-

terminal peptide. (B) The affinity of SSB D91N (♦) for ssDNA is similar to that of wild-type

SSB (▲).

4.3.2 SSB interacts with the C-terminal domain of DNA pol III α

To localize the binding site for SSB on the α polymerase subunit, we used a series of truncations

of α that contain different domains. The first truncation used contained only the N-terminal PHP

domain, residues 1-280. No binding was detected with α 1-280 (data not shown). A truncation

consisting of residues 1-835 includes the PHP domain and the polymerase domain. The binding

constant KD between this α1-835 truncation and SSB was determined to be 36 ± 18 µM (Figure

4.6), a significant 18-fold decrease in binding, suggesting that SSB only very weakly binds the

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N-terminal 835 residues of the α polymerase subunit. In order to assure that the subunit binds

SSB protein in the active conformation, activity of both alpha subunit variants was assayed for

primer extension activity. Both -835 and -917 are active, with -917 as active as wild-type ,

but -835 significantly less active (data not shown).

The remaining α residues 835-1160 compose the C-terminal “regulatory hub” of α (30, 42-45).

To further localize the binding site in this domain, two additional truncations were used, α

residues 1-917 and α residues 917-1160. The truncation α1-917, along with the PHP and

polymerase domains, contains the two helix-hairpin-helix motifs shown to bind dsDNA (44).

The binding constant KD for α1-917 binding to SSB was 2.5 ± 1.5 µM, comparable to that of

full-length α. The C-terminal truncation, α917-1160 contains the OB-fold domain shown to bind

ssDNA (44), as well as binding sites for the β processivity clamp (42, 43), the τ subunit of the

clamp loader complex (45-48), and the SOS response protein UmuD2 (30). The equilibrium

dissociation binding constant for α917-1160 binding to SSB was 0.54 ±0.43 µM (Figure 4.6).

Taken together, these observations confirm that the C-terminal residues 835-1160 of the α

polymerase subunit of DNA pol III binds to SSB. Localizing this interaction further shows that

SSB binds at the C-terminal domain “regulatory hub” of .

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Figure 4.6 SSB binds the C-terminal domain of DNA pol III α subunit.

The large difference between the binding constants for the truncation α1-835 and full-length α

indicate that the binding site is between residues 835-1160. The domains of α are labeled in blue

above the schematic of the protein. The previously determined binding sites for UmuD2 (30), and

the ε (49), β (42, 43), and τ (45-48) subunits of DNA pol III are labeled in black.

4.3.3 SSB inhibits DNA pol III α when bound to ssDNA

DNA pol III α activity was assayed in the presence of numerous SSB variants. As seen in Figure

4.2, approximately 150 nM wild-type SSB is needed to significantly inhibit α polymerase

activity. SSB-113 and SSB-OB, whose binding affinities to α are similar to that of wild-type

SSB, showed a similar inhibitory effect consistent with their similar binding affinities (Figures

4.7A and 4.7C). As with wild-type SSB, significant inhibition of α by SSB-113 at 150 nM is

observed and only slightly less inhibition of α by SSB-OB is observed. With the SSB variants

that disrupt binding to the α subunit, SSB D91N and the truncation SSB-OB D91N, a significant

amount of inhibition is observed only at higher SSB concentrations of 500 nM and 250 nM,

respectively, which again is consistent with their binding affinities for α (Figures 4.7B and

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4.7D). On the other hand, the variant SSB F61A with a similar affinity for α to that of wild-type

SSB, showed less inhibition of α (Figure 4.7E). Significant inhibition was only seen with 500

nM SSB F61A. The F61A mutation has been shown to disrupt the interaction between SSB and

ssDNA but not with α (10) (Figure 4.5), suggesting that in addition to the direct SSB-α

interaction, the interaction between SSB and ssDNA also contributes to inhibition of α subunit

polymerase activity.

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Figure 4.7 SSB F61A and SSB D91N only minimally inhibit replication by DNA pol III α.

Primer extension by DNA pol III in the presence of (A) SSB-113, (B) SSB D91N, (C) SSB-OB,

(D) SSB-OB D91N, and (E) SSB F61A. The extent of inhibition of DNA pol III α polymerase

activity by SSB-113, SSB D91N, SSB-OB, SSB-OB D91N is consistent with the observed

binding constants. On the other hand, SSB F61A is not as profficient at inhibiting DNA pol III α

as other variants even though its affinity for DNA pol III α is similar to that of WT SSB. This

suggests that both direct binding to DNA pol III α and binding to DNA contribute to the ability

of SSB to inhibit DNA polymerase activity of DNA pol III α.

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4.3.4 DNA pol III α stabilizes SSB on ssDNA

To determine if the DNA pol III α subunit affects the interaction between SSB and ssDNA,

single-molecule force spectroscopy, a technique involving the stretching of ssDNA with optical

tweezers (37, 50-52), was used with and without SSB and the α subunit. Single-stranded DNA

was generated by using a DNA molecule with biotin on either end of the same strand and using

the exonucleolytic activity of T7 DNA polymerase to remove one strand of DNA (Figure 4.1). A

greater force is needed to stretch ssDNA in the presence of SSB than with ssDNA alone (Figure

4.8). The change in force is directly proportional to the binding affinity of SSB to ssDNA (37,

50).

The ssDNA stretching force increases by 2-3 pN in the presence of 200 nM SSB in 50 mM Na+

(Figure 4.8), indicating that SSB binds to ssDNA at low force. Once the stretching force exerted

on the ssDNA surpasses 15 pN, SSB starts to dissociate from ssDNA and is completely

dissociated around 20 pN (Figure 4.8A and 4.8B), consistent with previous observations (53). At

this point, the stretching curve of ssDNA in the presence of SSB overlaps with that of ssDNA

alone. In contrast, in the presence of 275 nM α subunit, SSB is not completely dissociated from

the ssDNA at 20 pN and more force is required to dissociate SSB (Figure 4.8C). This suggests

that the affinity of SSB for ssDNA increases in the presence of DNA pol III α as the binding of

pol III α alone to ssDNA does not result in any change in ssDNA stretching force within

experimental uncertainty (Figure 4.8B).

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Furthermore, we have calculated the free energy (ΔG) required to disrupt the SSB-ssDNA

interaction in the absence and presence of DNA pol III α (Figure 4.8C). In the presence of

proteins that bind ssDNA, the DNA stretching force increases and therefore the free energy to

disrupt these interactions can be estimated as the area in between the red and blue solid curves

for starting points at length per nucleotide = 0.35 and ending points at force of 40 pN for both

curves (Figure 4.8C). In the presence of DNA pol III α, the free energy to disrupt the ssDNA-

SSB interaction, is 0.23 ± 0.04 kBT/nt, as compared to 0.10 ± 0.02 kBT/nt for the ssDNA-SSB

interaction only, which shows that the ssDNA-SSB complex is significantly more stable in the

presence of DNA pol III α.

Figure 4.8 DNA pol III α stabilizes the ssDNA/SSB interaction.

(A) Force-extension curves for ssDNA (blue solid line) and ssDNA/SSB complex (red solid

line). (B) Force-extension curves for ssDNA (blue solid line) and ssDNA in the presence of α

(red solid line). (C) Force-extension curves for ssDNA (blue solid line) and ssDNA/SSB

complex (red solid and dotted lines, which represent the stretch and release, respectively) in the

presence of DNA pol III α. All experiments were carried out in 10 mM Hepes, pH 7.5; 45 mM

NaCl (50 mM Na+).

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4.4 DISCUSSION

In this work, we probed the inhibition of DNA pol III α by SSB. We determined that the N-

terminal globular domain of SSB binds the C-terminal domain of α. By doing so, the α subunit

stabilizes the interaction between SSB and ssDNA. We also observed that along with binding to

the α subunit, SSB needs to be bound to ssDNA for inhibition to occur. Taken together, these

observations provide a better understanding into how replication by DNA pol III is regulated in

E. coli.

Other E. coli polymerases have been shown to bind SSB including the Y family polymerases

DNA pol IV and DNA pol V (18, 19). In both cases, SSB increases the efficiency of these

polymerases. With DNA pol IV, in order to efficiently replicate a template strand coated with

SSB, the polymerase needs to interact with SSB (18). A similar observation, an increase in

processivity, was seen when the RB69 DNA polymerase was fused with its cognate SSB forming

a chimeric protein (54). The interaction between DNA pol V and SSB has been shown to

increase access to the primer termini (19). The major difference between these interactions and

the α-SSB interaction is that these polymerases bind the C-terminal tail (18, 19) while the α

subunit binds the N-terminal globular domain of SSB.

As demonstrated in previous works and further probed here, the effect of SSB on DNA pol III is

more complex. Even though SSB increases the processivity of the assembled holoenzyme, SSB

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also inhibits replication when only the α polymerase subunit is present. The mutation associated

with the temperature sensitive allele ssb-113 (23), P177S (SSB-113) has been shown to disrupt

the interaction between SSB and other proteins (20). Interestingly, the opposite is seen with the α

subunit, as P177S actually increases the affinity of SSB for the α subunit. It has been previously

suggested that the C-terminal tail of SSB binds to the DNA-binding pocket in the OB fold when

no DNA is present (55). If so and if the P177S mutation also disrupts this interaction, the N-

terminal globular domain of the SSB-113 variant may be more exposed than that of wild-type

SSB. Because α binds the N-terminal globular domain, this would provide α better access to

SSB, and thus an increase in affinity is observed with the SSB-113 variant.

The χ subunit of DNA pol III has been shown to suppress the inhibition of DNA pol III caused

by SSB, by binding to the C-terminal tail of SSB (4, 26-28). As with other proteins, the SSB-113

variant disrupts the interaction with χ. When the polymerase activity of the α subunit was tested

in the presence of the SSB-113 variant, more inhibition was observed than with wild-type SSB.

This suggests that the disruption in DNA replication observed with the ssb-113 allele is a direct

result of the inability of the χ subunit to alleviate DNA pol III inhibition and the increased

affinity for the α subunit.

Taken together, our findings suggest that the inhibition of α replication by SSB is directly due to

the interaction between α and SSB and indirectly due to SSB binding to ssDNA. Moreover, the

presence of α stabilizes SSB on ssDNA, further enhancing the inhibition. Thus, DNA replication

in E coli is regulated in multiple layers by interactions between α, SSB, and ssDNA.

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Chapter 5: The E. coli single stranded DNA binding protein SSB

binds the UmuD2 polymerase manager protein

Michelle C. Silva designed bulk biochemical experiments, purified proteins, performed

experiments, analyzed the data, and wrote the manuscript; Arianna DiBenedetto, Celeste Dang,

Christine Alves, and Monyrath Chan performed experiments and analyzed the data; Penny J.

Beuning designed experiments and wrote the manuscript.

5.1 INTRODUCTION

The SOS-induced umuD gene products, full-length UmuD and the auto-cleavage product

UmuD′, contribute to the overall regulation of DNA replication in Escherichia coli. Full-length

UmuD2 is a very tight homodimer (KD <10 pM) (1) and so is expected to be in its dimer form

under all conditions reported here. For the sake of clarity, we will refer to the dimer UmuD2

simply as UmuD throughout this report. Each UmuD monomer consists of two domains; a

dynamic N-terminal arms domain containing the cleavage site (between residues C24 and G25)

and a globular C-terminal domain containing the active site (S60 and K97). Due to the dynamic

nature of the arms, they can exist in various conformations: in an “arms down” conformation

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where the cleavage site is positioned in the active site, and an “arms up” conformation where the

arms are unbound exposing the globular domain (1-4).

During the first 40 minutes after the SOS response is initiated, full-length UmuD is the

predominant form (5, 6). It is believed that during this time, UmuD participates in a primitive

DNA damage checkpoint by inhibiting DNA replication and allowing time for accurate DNA

repair processes to act (6-9). By binding to the α polymerase and β processivity clamp subunits

of DNA polymerase III (DNA pol III), UmuD inhibits interactions between α and β and α and

ssDNA, likely contributing to the primitive DNA damage checkpoint (3, 7, 10, 11).

After these initial 40 minutes, the RecA-ssDNA nucleoprotein filament-facilitated auto-cleavage

product, UmuD′ becomes the predominant form resulting in the activation of translesion

synthesis (TLS) (6, 12, 13). TLS is the potentially mutagenic process in which DNA lesions are

bypassed by a group of specialized DNA polymerases known as the Y-family polymerases (14-

21). In E. coli, two of the five DNA polymerases are part of this specialized group. They include

DNA pol IV (DinB) and DNA pol V (UmuD′2C) both of which are regulated by the umuD gene

products (22-24). It has been shown that along with RecA, UmuD prevents DNA pol IV from

creating -1 frameshift mutations (25). DNA pol V contains two subunits, UmuD′ and the UmuC

polymerase subunit (22, 23). UmuC is specifically activated for TLS in the presence of UmuD′

and RecA that has been activated by binding to ATP and ssDNA (26).

E. coli SSB has been shown to be a key player in numerous DNA processes such as DNA

replication, recombination, and repair due to its ability to bind single-stranded DNA (ssDNA)

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present at the replication fork (27-29). It is a homotetramer where each monomer contains an N-

terminal globular domain and an inherently disordered C-terminal tail (30, 31). The N-terminal

globular domain consists of an oligonucleotide binding (OB) fold containing the tryptophan and

phenylalanine residues responsible for binding ssDNA (32-36). Recently it has been shown that

this domain is also responsible for binding the α polymerase subunit of DNA pol III (Chapter 4).

The C-terminal tail has been shown to serve as a hub for numerous proteins including the Y

family polymerases DNA pol IV and DNA pol V (37-39), as the SSB-113 variant (P177S),

associated with the ssb-113 temperature sensitive allele, has been shown to disrupt the

interaction between these proteins and SSB (38-42).

It has been recently shown that SSB increases accessibility of DNA pol V to the primer-termini

through a direct interaction between the C-terminal tail of SSB and the polymerase subunit of

DNA pol V, UmuC (38). In this work, we probed the interactions between SSB and the UmuC

partner proteins full-length UmuD and the cleaved form UmuD′. We find that these interactions

contribute to the regulation of the interface between DNA replication under normal cellular

conditions and under stress.

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5.2 MATERIALS AND METHODS

5.2.1 Proteins, Strains and Plasmids

Strains and plasmids used are listed in Table 5.1. Full-length UmuD (pSG5), the cleaved product

UmuD′ (pSG4) and the variant UmuD S60A were overexpressed in BL21-DE3 (Novagen) and

purified as previously described (3, 43). The variant UmuD S60A contains a mutation in the

active site that greatly reduces cleavage efficiency (3). Dr. Mark Sutton from the University at

Buffalo provided the plasmid pEAW134 that encodes wild-type SSB. The SSB variants SSB-113

(P177S), SSB D91N, SSB-OB, and SSB-OB D91N were constructed as previously described

(Chapter 4). Wild-type SSB and full-length SSB variants were expressed in BL21-DE3

(Novagen) and purified using the established protocol (44). The SSB truncations (SSB-OB and

SSB-OB D91N) were purified as described in Chapter 4. Purified SSB protein was stored in a

buffer containing 50% Glycerol and stored at -20 °C.

The plasmids used for assays of temperature sensitivity contain the operon expressing the genes

umuDC (pGY9739), umuD′C (pGY9738), umuD (pGYDΔC), and umuD′ (pGYD′ΔC) and

encode resistance to spectinomycin (60 µg/mL). The pGYC1 plasmid, encoding only umuC, was

constructed from the pGY9739 plasmid by inserting XhoI restriction sites before and after the

umuD gene, followed by digestion with XhoI and ligation. The restriction site were inserted by

site-directed mutagenesis using a Quikchange kit (Agilent Technologies) and the primers Cxho

(CCACGTCGTTAAGCTCGAGCGCTGATGTTTGC) and DCxho

(CAGTATAACTCGAGGCAGATTATTATGTTG) (Operon). The strain PAM33 (provided by

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the Coli Genetic Stock Center at Yale University), which contains the temperature sensitive

allele ssb-113, were grown in standard Luria broth media at 30 °C unless otherwise specified.

Competent cells of this strain were prepared using the CaCl2 method (45).

Table 5.1 Strains and plasmids used.

Genotype Reference

Strain

BL21-DE3 F– ompT hsdSB(rB–, mB–) gal dcm (DE3) Lab stock

PAM33 sulA1, trpE65(Oc), [malB+]K-12(λ

S), ssb-113(ts) (40)

Plasmid

pSG5 umuD, AmpR (43)

pSG4 umuD′, AmpR (43)

pEAW134 ssb, pET21a derived, AmpR (46)

pGB2 Vector; pSC101 derived, Specr (47)

pGY9739 oC

1 umuD+; umuC

+; pSC101 derived, Spec

r (48)

pGY9738 oC

1 umuD′+; umuC

+; pSC101 derived, Spec

r (48)

pGYDΔC oC

1 umuD+; ΔumuC; pSC101 derived, Spec

r (8)

pGYD′ΔC oC

1 umuD′+; ΔumuC; pSC101 derived, Spec

r (49)

pGYC1 oC

1 ΔumuD; umuC+; pSC101 derived, Spec

r This work

5.2.2 Tryptophan Fluorescence Assay

All equilibrium dissociation constants (KD) were determined by observing the intrinsic

fluorescence of tryptophan residues as previously described (11). Before each experiment, the

SSB buffer was exchanged to Trp Assay buffer (50 mM HEPES, pH 7.5; 100 mM NaCl) using

zebaspin desalting spin columns (Thermal Scientific) to remove excess glycerol. Varying

volumes of 200-400 µM full-length UmuD or the cleaved product UmuD′ (monomer

concentration) were titrated directly into 5 µM wild-type SSB or SSB variants (monomer

concentration) in Trp Assay buffer. Samples were excited at 278 nm and the emission was

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recorded between 300 and 400 nm. Peak maxima were used to calculate the fraction quenched

(Q), which was then was plotted versus protein concentration. All binding curves produced by

this method were fitted as previously described (11).

5.2.3 Quantitative Transformation Assay

To determine the effect of elevated levels of the umuDC gene products on the temperature

sensitivity of the ssb-113 allele phenotype, transformation assays were used. Approximately 0.2

µg of each respective plasmid was added to 40 µL of PAM33 competent cells. To induce intake,

cells underwent a 10 minute incubation on ice, a 5 minute heat shock at 37 °C, and an additional

10 minute incubation on ice, after which the cells were allowed to recover for 2 hours at 30 °C in

400 µL of Luria broth with gentle shaking. Half of each transformation sample (200 µL each)

was plated on each of two Luria broth agar plates supplemented with spectinomycin (60 µg/mL)

which were then incubated at 30 °C and 37 °C, respectively. After 48 hours, cell colonies were

counted and the ratio between the non-permissive (37 °C) versus the permissive (30 °C)

temperatures were recorded. The assay was repeated at least three times.

5.2.4 Bis-maleimidohexane (BMH) Cross-linking

Bis-maleimidohexane (BMH) is used as a cross-linking agent to analyze the dynamic N-terminal

arms region of UmuD (43). Reactions contained 10 µM UmuD S60A (monomer concentration),

40 µM SSB or SSB variant (monomer concentration) with and without 50 µM ssDNA (25-mer;

Operon) in BMH buffer (10 mM Sodium Phosphate, pH 6.8; 100 mM NaCl). To initiate cross-

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linking, 1 mM BMH was added and reactions were incubated at room temperature for 5 minutes,

after which 50 mM DTT was added to quench the reactions. Covalently cross-linked UmuD

dimers were separated from unreacted UmuD using 18% SDS-PAGE. An immunoblot was

employed to detect UmuD-containing bands using rabbit anti-UmuD as the primary antibody as

previously described (3, 43). The variant UmuD S60A was used to eliminate the possibility of

UmuD′ contamination.

5.3 RESULTS

5.3.1 SSB binds the umuD gene products

A previous study has shown that the presence of SSB increases accessibility of the 3′ primer

terminus at the site of DNA damage for the TLS polymerase DNA pol V (38). This study also

showed by immunoprecipitation that the polymerase subunit of DNA pol V, UmuC, directly

binds to wild-type SSB (38). This study led us to hypothesize that SSB binds to the other subunit

of DNA pol V, UmuD′ and its precursor, full-length UmuD, which has been shown to regulate

replication by binding to proteins essential to DNA replication (3, 9, 11, 49, 50).

To determine if the umuD gene products bind to SSB, a tryptotphan fluorescence assay was

employed. This assay involves observing the intrinsic fluorescence of the tryptophan residues of

SSB in the presence of varying concentrations of full-length UmuD or UmuD′, which have no

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tryptophan residues. As shown in Figure 5.1, fluorescence quenching was observed with

increasing concentrations of UmuD or UmuD′. This indicates that SSB does indeed bind both

proteins. The equilibrium dissociation constants (KD) for the SSB-UmuD and SSB-UmuD′

interactions were determined to be 14 ± 1.7 µM and 6.6 ± 0.7 µM, respectively, suggesting that

UmuD′ has slightly higher affinity for SSB than full-length UmuD.

Figure 5.1 Wild-type SSB binds the umuD gene products.

The curves represent the fraction of SSB tryptophan fluorescence quenched (Q) versus the ratio

of UmuD to SSB concentration fitted as previously described (11). The UmuD′ binding curve

(red) shows a slightly greater affinity for wild type SSB then that of the binding curve for full-

length UmuD (blue) (KDUmuD

= 14 ± 1.7 µM; KDUmuD′

= 6.6 ± 0.7 µM). Binding was detected in

Trp Assay buffer. The error bars represent the standard deviation of four experiments.

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5.3.2 The variant SSB-113 disrupts the interaction with UmuD

Like other SSB binding partners, the polymerase UmuC was found to bind the disordered C-

terminal tail of SSB due to the fact that the SSB-113 variant disrupts this interaction (38). To

determine if UmuD or UmuD′ bind at the same binding site, the variant SSB-113 was utilized.

The dissociation constants for the interaction between UmuD and SSB-113 and between UmuD′

and SSB-113 were found to be 50 ± 13 µM and 34 ± 7.5 µM, respectively, a 4-5-fold decrease in

binding affinity (Figure 5.2). This suggests that, like other proteins that bind SSB, both UmuD

and UmuD′ bind the C-terminal tail of SSB.

Since mutation of the C-terminal tail of SSB was not sufficient to eliminate binding, binding was

also probed using the SSB truncation, SSB-OB. This truncation contains the first 113 residues

containing the OB fold responsible for binding ssDNA and lacks the C-terminal tail known for

binding other proteins. Surprisingly, only a 2-fold decrease in affinity was observed relative to

wild-type SSB (KDUmuD

= 27 ± 5.7 µM; KDUmuD′

= 16 ± 3.7 µM) (Figure 5.2). If the C-terminal

tail were the only binding site, a greater decrease in affinity would be expected with SSB-OB.

This suggests that both the N-terminal globular domain and the C-terminal tail of SSB are

involved in binding to full-length UmuD and UmuD′.

To date, the only other protein shown to interact with this N-terminal globular domain of SSB

has been the α polymerase subunit of DNA pol III (Chapter 4). This α-SSB interaction was

disrupted by substituting Asp91 with asparagine (SSB D91N) (Chapter 4). To test if UmuD or

UmuD′ interacted with SSB in the same manner, binding was probed with the SSB D91N

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variant. A disruption in binding was observed with UmuD′ but not with full-length UmuD

(KDUmuD

= 11 ± 1.3 µM; KDUmuD′

= 22 ± 5.6 µM) (Figure 5.2). This suggests the N-terminal

globular domain may preferentially bind the cleaved UmuD′ over full-length UmuD. The same

mutation in the context of SSB-OB eliminates discrimination between UmuD and UmuD′

(Figure 5.2).

Figure 5.2 Equilibrium dissociation constant KD between UmuD or UmuD′ and SSB

variants measured by tryptophan fluorescence quenching.

The variant SSB-113 (P177S) disrupts the binding between UmuD and UmuD′ (KDUmuD

= 50 ±

13 µM; KDUmuD′

= 34 ± 7.5 µM) suggesting that UmuD and UmuD′ bind the C-terminal tail of

SSB. The truncation of the N-terminal globular domain of SSB, SSB-OB shows only a slight

disruption in binding (KDUmuD

= 27 ± 5.7 µM; KDUmuD′

= 16 ± 3.7 µM). A mutation in this

domain SSB D91N shows a disruption in binding for only UmuD′ (KDUmuD

= 11 ± 1.3 µM;

KDUmuD′

= 22 ± 5.6 µM) when compared with wild-type SSB and UmuD′ (KDUmuD

= 14 ± 1.7

µM; KDUmuD′

= 6.6 ± 0.7 µM). The D91 mutation in the context of SSB-OB eliminates

discrimination between UmuD and UmuD′. Error bars represent dissociation constant standard

error of at least three trials.

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5.3.3 Full-length UmuD but not UmuD′ complements the phenotype of the ssb-113 allele

The ssb-113 allele is an intensely studied ssb allele that confers a temperature sensitive

phenotype for growth at 37 °C on strains that harbor it (40, 42). The PAM33 strain containing the

ssb-113 allele was transformed with plasmids expressing the umuDC genes in order to test

whether elevated levels of UmuD, UmuD′, or UmuC suppress the phenotype. As seen in Figure

5.3A and Figure 5.3B, elevated levels of UmuD and UmuC (expressed from the plasmid

pGY9739) suppress the temperature sensitive phenotype. In contrast, elevated levels of UmuD′

and UmuC (expressed from pGY9738) only partially suppress the temperature sensitivity of the

ssb-113 strain (Figure 5.3A and 5.3B). To further probe the suppression of temperature

sensitivity, PAM33 was transformed with plasmids expressing umuD, umuD′, and umuC

individually. With these plasmids, growth at 37 °C was seen with umuD and umuC but not with

umuD′ (Figure 5.3A and 5.3B). Consequently, these observations show that UmuD and UmuC

but not UmuD′ suppress the temperature sensitivity of the ssb-113 strain. This suggests that the

interactions between UmuD and SSB and between UmuD′ and SSB play different roles in vivo.

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Figure 5.3 Overproduction of UmuD but not UmuD′ suppresses the temperature sensitive

conditional lethality phenotype of the ssb-113 allele.

pGB2 = empty vector; pGY9739 = UmuDC; pGY9738 = UmuD′C; pGYDΔC = UmuD alone;

pGYD′ΔC = UmuD′ alone; pGYC1 = UmuC alone. (A) The PAM33 strain containing the ssb-

113 allele was transformed with different plasmids. Equal amounts of each transformation

reaction were plated on two to three plates (Luria broth-agar-spec), one for each temperature

tested (30 °C, 37 °C, 42 °C). Plates were incubated at the appropriate temperature for 48 hours.

(B) The ratio of cell growth 37 °C /30 °C is shown. Error bars represent the standard deviation of

at least four independent trials.

5.3.4 SSB does not disrupt the dynamics of the N-terminal arms of UmuD

The N-terminal arms of UmuD are only weakly bound to the globular domain (4). The dynamic

nature of the UmuD arms when UmuD is bound to other proteins can be probed with the thiol-

specific, homobifunctional cross-linking agent BMH (11). Because each UmuD monomer

contains only one cysteine residue at residue position 24, two covalently linked UmuD

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monomers result from this cross-linking reaction. In order for cross-linking to occur, the two

UmuD cysteine residues, one from each monomer, must be no more than 13 Å away from each

other, which occurs only when the N-terminal arms of UmuD are unbound from the C-terminal

globular domain. Hence this technique is useful to determine if the dynamic nature of the N-

terminal arms of UmuD is altered in the presence of SSB.

The cross-linking efficiency of the variant UmuD S60A in the presence of SSB was compared to

the cross-linking efficiency of UmuD S60A alone. As shown in Figure 5.4Ai, the presence of

wild-type SSB, as well as the variants SSB-113 and SSB-OB, did not significantly change the

cross-linking efficiency of UmuD. The addition of ssDNA had no effect as well (Figure 5.4Aii).

The reaction was repeated multiple times resulting in no statistically significant change in cross-

linking efficiency (Figure 5.4B). These results suggest that the interaction between SSB and

UmuD does not change the dynamic nature of the N-terminal arms.

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Figure 5.4 The interaction between SSB and UmuD does not affect the dynamic nature of

the N-terminal arms of UmuD.

(A) Percent UmuD-S60A cross-linked by bis-maleimidohexane (BMH) in the presence of wild-

type SSB, SSB-113, and SSB-OB (i) without ssDNA and (ii) with SSB. (B) Bar graph showing

the average % cross-linked UmuD of three independent trials where error bars represent standard

deviation.

5.4 DISCUSSION

In this work, we show that SSB binds both full-length UmuD and the cleavage product UmuD′,

and that SSB has a slight increase in affinity for UmuD′ versus full-length UmuD. As with other

binding partners, binding was localized to the C-terminal tail due to the decrease in binding with

the SSB-113 variant. But unlike other protein binding partners, UmuD and especially UmuD′

also bind the globular N-terminal domain as binding is observed with the SSB-OB truncation. In

vivo, elevated levels of UmuD and UmuC but not UmuD′ suppress the temperature sensitive

phenotype of the ssb-113 allele, suggesting that the interactions between UmuD and SSB and

between UmuD′ and SSB have different cellular consequences.

Due to the fact that UmuD is a key player in managing proteins involved in DNA replication and

translesion synthesis, we hypothesized that UmuD would bind SSB, a protein that is also

involved these DNA processes. As previously documented, full-length UmuD participates in a

primitive DNA damage checkpoint (6, 7, 9). Furthermore, UmuD disrupts the interaction

between the α and β subunits of DNA pol III by binding the two subunits (3, 11, 21), as well as

disrupts the interaction between α and ssDNA (10). In addition, SSB has also been shown to

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interact with various polymerases in E. coli, including the DNA pol III α subunit (Chapter 4),

DNA pol IV (39) and the UmuC subunit of DNA pol V (38).

Of the approximately 15 proteins to date that have been shown to bind SSB, most have been

shown to interact with the C-terminal tail (37). Only one protein, the DNA pol III α has been

shown to interact with the N-terminal globular domain (Chapter 4). As we have shown here, the

interactions between SSB and UmuD or UmuD′ involve both the globular domain and the C-

terminal peptide of SSB. There are two possible explanations for binding to the C-terminal tail.

Because this region binds various proteins involved with different DNA processes, it has been

suggested that this region serves as a protein hub providing access to DNA primer termini for

these proteins. This increase in accessibility was shown with the interaction between SSB and

UmuC (38) and so it seems possible that the interaction between SSB and UmuD/D′ would serve

the same purpose. The other possibility is that SSB may be required to directly interact to both

subunits of DNA pol V (UmuD′C) to efficiently replicate DNA when the template is coated with

SSB, similar to the increase in replication efficiency seen when DNA pol IV (DinB) binds SSB

(39). On the other hand, the interaction with the N-terminal globular domain of SSB suggests

that interaction of UmuD or UmuD′ with SSB may affect the interaction between DNA pol III α

and SSB.

As previously mentioned, the SSB P177S mutation associated with the ssb-113 allele has a

temperature sensitive phenotype due to the disruption of DNA replication (41). It has also been

suggested that this disruption is due to the increased affinity of SSB-113 for DNA pol III α when

compared with wild-type SSB, which in turn causes the inhibition of replication (Chapter 4). If

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this is the case, the fact that UmuD suppresses the temperature sensitivity suggests that UmuD

may disrupt the interaction between DNA pol III α and SSB. If so, it would be interesting to see

if UmuD has an effect on the interaction of SSB with ssDNA as well. This would further solidify

the role of UmuD as a manager protein in DNA replication.

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33. Khamis, M.I., Casas-Finet, J.R., and Maki, A.H. (1987) Stacking interactions of

tryptophan residues and nucleotide bases in complexes formed between Escherichia coli

single-stranded DNA binding protein and heavy atom-modified poly(uridylic) acid. A

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34. Khamis, M.I., Casas-Finet, J.R., Maki, A.H., Murphy, J.B., and Chase, J.W. (1987) Role

of tryptophan 54 in the binding of E. coli single-stranded DNA-binding protein to single-

stranded polynucleotides. FEBS Lett, 211, 155-159.

35. Khamis, M.I., Casas-Finet, J.R., Maki, A.H., Murphy, J.B., and Chase, J.W. (1987)

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36. Bayer, I., Fliess, A., Greipel, J., Urbanke, C., and Maass, G. (1989) Modulation of the

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37. Shereda, R.D., Kozlov, A.G., Lohman, T.M., Cox, M.M., and Keck, J.L. (2008) SSB as

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43, 289-318.

38. Arad, G., Hendel, A., Urbanke, C., Curth, U., and Livneh, Z. (2008) Single-stranded

DNA-binding protein recruits DNA polymerase V to primer termini on RecA-coated

DNA. J Biol Chem, 283, 8274-8282.

39. Furukohri, A., Nishikawa, Y., Akiyama, M.T., and Maki, H. (2012) Interaction between

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required for DNA synthesis on SSB-coated DNA. Nucleic Acids Res, 40, 6039-6048.

40. Johnson, B.F. (1977) Genetic mapping of the lexC-113 mutation. Mol Gen Genet, 157,

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41. Wang, T.C., and Smith, K.C. (1982) Effects of the ssb-1 and ssb-113 mutations on

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Bacteriol, 151, 186-192.

42. Chase, J.W., L'Italien, J.J., Murphy, J.B., Spicer, E.K., and Williams, K.R. (1984)

Characterization of the Escherichia coli SSB-113 mutant single-stranded DNA-binding

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protein. Cloning of the gene, DNA and protein sequence analysis, high pressure liquid

chromatography peptide mapping, and DNA-binding studies. J Biol Chem, 259, 805-814.

43. Beuning, P.J., Simon, S.M., Godoy, V.G., Jarosz, D.F., and Walker, G.C. (2006)

Characterization of Escherichia coli translesion synthesis polymerases and their

accessory factors. Methods Enzymol, 408, 318-340.

44. Lohman, T.M., Green, J.M., and Beyer, R.S. (1986) Large-scale overproduction and

rapid purification of the Escherichia coli ssb gene product. Expression of the ssb gene

under lambda PL control. Biochemistry, 25, 21-25.

45. Sambrook, J., Fritsch, E.F., and Maniatis, T. (1989) Molecular Cloning: A Laboratory

Manual. Cold Spring Harbor Laboratory Press, Cold Spring Harbor, NY.

46. Heltzel, J.M., Scouten Ponticelli, S.K., Sanders, L.H., Duzen, J.M., Cody, V., Pace, J.,

Snell, E.H., and Sutton, M.D. (2009) Sliding clamp-DNA interactions are required for

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47. Churchward, G., Belin, D., and Nagamine, Y. (1984) A pSC101-derived plasmid which

shows no sequence homology to other commonly used cloning vectors. Gene, 31, 165-

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48. Sommer, S., Boudsocq, F., Devoret, R., and Bailone, A. (1998) Specific RecA amino

acid changes affect RecA-UmuD'C interaction. Mol Microbiol, 28, 281-291.

49. Sutton, M.D., Farrow, M.F., Burton, B.M., and Walker, G.C. (2001) Genetic interactions

between the Escherichia coli umuDC gene products and the beta processivity clamp of

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50. Sutton, M.D., Murli, S., Opperman, T., Klein, C., and Walker, G.C. (2001) umuDC-dnaQ

Interaction and its implications for cell cycle regulation and SOS mutagenesis in

Escherichia coli. J Bacteriol, 183, 1085-1089.

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Chapter 6: Conclusions and Future Considerations

In 1985, it was reported that elevated levels of UmuDC inhibit DNA replication (1). Thus it was

concluded that UmuD participates in a temporal primitive DNA damage checkpoint (Figure 6.1).

Since then, it was determined that UmuD and UmuD′ bind the α, β, and ε subunits of DNA pol

III suggesting a role in regulation of DNA replication (2). By far, the most extensively

investigated interaction of these has been the interaction between UmuD and the β clamp (3-6).

In contrast, the interaction with the ε subunit remains to be fully characterized. In this work, we

report that UmuD prevents the α subunit from binding the β clamp and single-stranded DNA

through the direct interaction between UmuD and the α subunit. We have also shown that the

single-stranded DNA binding protein (SSB) binds UmuD and the α subunit. Overall, these

observations suggest that UmuD participates in the primitive DNA checkpoint by removing the α

subunit from the replication fork, thus disrupting replication, and by regulating other proteins

associated with replication through protein-protein interactions.

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Figure 6.1 The umuD gene products regulate E. coli DNA replication in the presence of

DNA damage.

(A) UmuD (purple) disrupts the interactions of DNA pol III α (green) with the β processivity

clamp (blue) and ssDNA, releasing the polymerase from the primer-termini. DNA damage is

represented by a red X. (B) Full-length UmuD (purple) undergoes self-cleavage to the cleaved

form, UmuDʹ. This reaction is facilitated by the RecA/ssDNA filament (blue). (C) UmuDʹ

(purple) activates UmuC (orange) for translesion synthesis (TLS); together, they make up DNA

pol V. The interaction between UmuD and SSB also contributes to the regulation of DNA

replication (not shown).

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UmuD participates in a temporal switch by undergoing RecA/ssDNA facilitated self-cleavage to

UmuDʹ, the cleaved form (7) (Figure 6.1B). This takes approximately 20-40 minutes, after which

UmuDʹ is the predominant product of the umuD gene. Previous work has shown that UmuDʹ

activates UmuC for translesion synthesis (8, 9) (Figure 6.1C). When full-length UmuD is the

predominant product, we now know that full-length UmuD but not UmuDʹ prevents the α subunit

from binding the β clamp and ssDNA (Figure 6.1A). This suggests a timeline for UmuD

regulation of DNA replication. When expression of the umuD gene is first upregulated due to the

SOS response, the role of UmuD is to release the stalled replication fork, after which UmuDʹC or

DNA pol V bypasses the DNA damage. Thus the umuD gene products are important for DNA

regulation under cellular stress. Although much progress has been made, more questions still

remain:

6.1 Does UmuD affect the processivity of DNA pol III?

Because UmuD disrupts the interaction between the α subunit and the β clamp, which is the

major contributor to processivity of DNA pol III (10), the next step would be to ascertain if

UmuD has any effect on processivity. Processivity is referred to as the number of nucleotides

incorporated onto the growing DNA strand per binding event. The α subunit alone exerts low

processivity, approximately 1-10 nucleotides (10). When the β clamp is added, processivity

levels can increase to near the levels for the entire DNA pol III holoenzyme (>50 kb) (10-12).

Because wild-type UmuD also disrupts the α/ssDNA interaction, in order to test processivity, it

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would be necessary to create a UmuD variant that does not affect the ability of the α subunit to

bind ssDNA.

6.2 Do these proteins bind as a complex?

Now that we have shown that UmuD binds numerous proteins associated with DNA replication,

the next question is whether these interactions occur independently or in complex with each

other. For instance, when UmuD disrupts the interaction between the α subunit and the β clamp,

is UmuD binding to only the α subunit, only the β clamp, or both? In Chapter 3, we showed that

the UmuD variants D91K and D91A disrupt the interaction between the α subunit and UmuD.

Do these variants also disrupt the interaction between the β clamp and UmuD? If these UmuD

variants still interact with the β clamp, the contributions of the UmuD-α versus the UmuD-β

interactions to prevent the binding of α to the β clamp can be tested. Methods such as gel

filtration or pull-downs can be used to determine if the α subunit, the β clamp, and UmuD bind

as a complex.

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6.3 Does UmuD also have a role in regulating DNA repair?

As previously mentioned UmuD participates in a primitive DNA damage checkpoint by pausing

replication allowing time for other non-mutagenic DNA repair mechanisms to occur (1, 13).

Does this mean that UmuD could contribute to DNA repair mechanisms such as homologous

recombination? For instance, it may be possible that the presence of UmuD increases the

accessibility of proteins involved in repair to the replication fork, thus increasing efficiency.

UmuD is already associated with RecA which is responsible for strand exchange in homologous

recombination. The auto-cleavage of full-length UmuD to UmuD′ is facilitated by the

RecA/ssDNA filament (6, 7). RecA is also needed to activate pol V (UmuD′2C) for TLS and pol

V inhibits RecA-mediated homologous recombination (14, 15). UmuD may be the key to

understanding the transition between repair and translesion synthesis.

Even though there has not yet been a high resolution structure solved for full-length UmuD, new

findings regarding how UmuD regulates DNA replication and mutagenesis have been discovered

within the past few years, including our work presented here. Taken together, these observations

further establish the role of UmuD as a manager protein.

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6.3 REFERENCES

1. Marsh, L., and Walker, G.C. (1985) Cold sensitivity induced by overproduction of

UmuDC in Escherichia coli. J Bacteriol, 162, 155-161.

2. Sutton, M.D., Opperman, T., and Walker, G.C. (1999) The Escherichia coli SOS

mutagenesis proteins UmuD and UmuD' interact physically with the replicative DNA

polymerase. Proc Natl Acad Sci USA, 96, 12373-12378.

3. Beuning, P.J., Simon, S.M., Zemla, A., Barsky, D., and Walker, G.C. (2006) A non-

cleavable UmuD variant that acts as a UmuD' mimic. J Biol Chem, 281, 9633-9640.

4. Sutton, M.D., Farrow, M.F., Burton, B.M., and Walker, G.C. (2001) Genetic interactions

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5. Duzen, J.M., Walker, G.C., and Sutton, M.D. (2004) Identification of specific amino acid

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polymerase III, UmuD and UmuD'. DNA Repair, 3, 301-312.

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15. Sommer, S., Bailone, A., and Devoret, R. (1993) The appearance of the UmuD'C protein

complex in Escherichia coli switches repair from homologous recombination to SOS

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