4DFP

Crystal structure of the large fragment of DNA Polymerase I from Thermus aqauticus in a ternary complex with 7-(aminopentinyl)-7-deaza-dGTP

PDB DOI: https://doi.org/10.2210/pdb4DFP/pdb
NAKB: 4DFP

Classification: TRANSFERASE/DNA
Organism(s): Thermus aquaticus
Expression System: Escherichia coli BL21(DE3)
Mutation(s): No

Deposited: 2012-01-24 Released: 2012-05-16
Deposition Author(s): Bergen, K., Steck, A., Struett, S., Baccaro, A., Welte, W., Diederichs, K., Marx, A.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.00 ?
R-Value Free: 0.224
R-Value Work: 0.185
R-Value Observed: 0.187

Starting Model: experimental
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Ligand Structure Quality Assessment

This is version 1.2 of the entry. See complete history.

Literature

Structures of KlenTaq DNA Polymerase Caught While Incorporating C5-Modified Pyrimidine and C7-Modified 7-Deazapurine Nucleoside Triphosphates.

Bergen, K., Steck, A.L., Strutt, S., Baccaro, A., Welte, W., Diederichs, K., Marx, A.

(2012) J Am Chem Soc 134: 11840-11843

PubMed: 22475415 Search on PubMed
DOI: https://doi.org/10.1021/ja3017889
Primary Citation of Related Structures:
4DF4, 4DF8, 4DFJ, 4DFK, 4DFM, 4DFP

PubMed Abstract:
The capability of DNA polymerases to accept chemically modified nucleotides is of paramount importance for many biotechnological applications. Although these analogues are widely used, the structural basis for the acceptance of the unnatural nucleotide surrogates has been only sparsely explored. Here we present in total six crystal structures of modified 2'-deoxynucleoside-5'-O-triphosphates (dNTPs) carrying modifications at the C5 positions of pyrimidines or C7 positions of 7-deazapurines in complex with a DNA polymerase and a primer/template complex. The modified dNTPs are in positions poised for catalysis leading to incorporation. These structural data provide insight into the mechanism of incorporation and acceptance of modified dNTPs. Our results open the door for rational design of modified nucleotides, which should offer great opportunities for future applications.

Organizational Affiliation

Department of Chemistry, Konstanz Research School Chemical Biology, University of Konstanz, Universit?tsstr. 10, 78457 Konstanz, Germany.

Macromolecule Content

Total Structure Weight: 70.82 kDa
Atom Count: 5,219
Modelled Residue Count: 567
Deposited Residue Count: 568
Unique protein chains: 1
Unique nucleic acid chains: 2

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
DNA polymerase I, thermostable	A	540	Thermus aquaticus	Mutation(s): 0 Gene Names: polA, pol1 EC: 2.7.7.7
UniProt
Find proteins for P19821 (Thermus aquaticus) Explore P19821 Go to UniProtKB: P19821
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P19821
Sequence Annotations Expand
Reference Sequence

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Entity ID: 2
Molecule	Chains	Length	Organism	Image
DNA (5'-D(GPAPCPCPAPCPGPGPCPGPCP(DOC))-3')	B	12	N/A
Sequence Annotations Expand
Reference Sequence

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Entity ID: 3
Molecule	Chains	Length	Organism	Image
5'-d(AAACGGCGCCGTGGTC)-3'	C	16	N/A
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 4 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
0L7 Query on 0L7 Download Ideal Coordinates CCD File SDF format, chain K [auth A] MOL2 format, chain K [auth A] mmCIF format, chain K [auth A]	K [auth A]	2-amino-5-(5-aminopent-1-yn-1-yl)-7-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one C₁₆ H₂₄ N₅ O₁₃ P₃ XIWGGMXHUSVMFH-QJPTWQEYSA-N		Interactions Focus chain K [auth A] Interactions & Density Focus chain K [auth A]
EDO Query on EDO Download Ideal Coordinates CCD File SDF format, chain F [auth A] SDF format, chain H [auth A] SDF format, chain L [auth A] SDF format, chain N [auth A] SDF format, chain T [auth C] MOL2 format, chain F [auth A] MOL2 format, chain H [auth A] MOL2 format, chain L [auth A] MOL2 format, chain N [auth A] MOL2 format, chain T [auth C] mmCIF format, chain F [auth A] mmCIF format, chain H [auth A] mmCIF format, chain L [auth A] mmCIF format, chain N [auth A] mmCIF format, chain T [auth C]	F [auth A], H [auth A], L [auth A], N [auth A], T [auth C]	1,2-ETHANEDIOL C₂ H₆ O₂ LYCAIKOWRPUZTN-UHFFFAOYSA-N		Interactions Focus chain F [auth A] Focus chain H [auth A] Focus chain L [auth A] Focus chain N [auth A] Focus chain T [auth C] Interactions & Density Focus chain F [auth A] Focus chain H [auth A] Focus chain L [auth A] Focus chain N [auth A] Focus chain T [auth C]
FMT Query on FMT Download Ideal Coordinates CCD File SDF format, chain G [auth A] SDF format, chain I [auth A] SDF format, chain J [auth A] SDF format, chain O [auth A] SDF format, chain Q [auth B] SDF format, chain S [auth C] SDF format, chain U [auth C] MOL2 format, chain G [auth A] MOL2 format, chain I [auth A] MOL2 format, chain J [auth A] MOL2 format, chain O [auth A] MOL2 format, chain Q [auth B] MOL2 format, chain S [auth C] MOL2 format, chain U [auth C] mmCIF format, chain G [auth A] mmCIF format, chain I [auth A] mmCIF format, chain J [auth A] mmCIF format, chain O [auth A] mmCIF format, chain Q [auth B] mmCIF format, chain S [auth C] mmCIF format, chain U [auth C]	G [auth A] I [auth A] J [auth A] O [auth A] Q [auth B] G [auth A], I [auth A], J [auth A], O [auth A], Q [auth B], S [auth C], U [auth C]	FORMIC ACID C H₂ O₂ BDAGIHXWWSANSR-UHFFFAOYSA-N		Interactions Focus chain G [auth A] Focus chain I [auth A] Focus chain J [auth A] Focus chain O [auth A] Focus chain Q [auth B] Focus chain S [auth C] Focus chain U [auth C] Interactions & Density Focus chain G [auth A] Focus chain I [auth A] Focus chain J [auth A] Focus chain O [auth A] Focus chain Q [auth B] Focus chain S [auth C] Focus chain U [auth C]
MG Query on MG Download Ideal Coordinates CCD File SDF format, chain D [auth A] SDF format, chain E [auth A] SDF format, chain M [auth A] SDF format, chain P [auth A] SDF format, chain R [auth B] MOL2 format, chain D [auth A] MOL2 format, chain E [auth A] MOL2 format, chain M [auth A] MOL2 format, chain P [auth A] MOL2 format, chain R [auth B] mmCIF format, chain D [auth A] mmCIF format, chain E [auth A] mmCIF format, chain M [auth A] mmCIF format, chain P [auth A] mmCIF format, chain R [auth B]	D [auth A], E [auth A], M [auth A], P [auth A], R [auth B]	MAGNESIUM ION Mg JLVVSXFLKOJNIY-UHFFFAOYSA-N		Interactions Focus chain D [auth A] Focus chain E [auth A] Focus chain M [auth A] Focus chain P [auth A] Focus chain R [auth B] Interactions & Density Focus chain D [auth A] Focus chain E [auth A] Focus chain M [auth A] Focus chain P [auth A] Focus chain R [auth B]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 2.00 ?
R-Value Free: 0.224
R-Value Work: 0.185
R-Value Observed: 0.187
Space Group: P 3₁ 2 1

Unit Cell:

Length ( ? )	Angle ( ? )
a = 108.448	α = 90
b = 108.448	β = 90
c = 90.435	γ = 120

Software Package:

Software Name	Purpose
PHENIX	model building
PHENIX	refinement
XDS	data reduction
XDS	data scaling
PHENIX	phasing

Structure Validation

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Entry History

Deposition Data

Released Date: 2012-05-16

Deposition Author(s):

Revision History (Full details and data files)

Version 1.0: 2012-05-16
Type: Initial release
Version 1.1: 2012-08-08
Changes: Database references
Version 1.2: 2023-09-13
Changes: Data collection, Database references, Derived calculations, Refinement description

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Help and Resources

4DFP

Crystal structure of the large fragment of DNA Polymerase I from Thermus aqauticus in a ternary complex with 7-(aminopentinyl)-7-deaza-dGTP

Structures of KlenTaq DNA Polymerase Caught While Incorporating C5-Modified Pyrimidine and C7-Modified 7-Deazapurine Nucleoside Triphosphates.

Entity ID: 1

UniProt

Entity Groups

Sequence Annotations

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Entity ID: 2

Sequence Annotations

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Entity ID: 3

Sequence Annotations

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Experimental Data

Structure Validation

Ligand Structure Quality Assessment

Deposition Data

Revision History (Full details and data files)