Structure of PDB 1njf Chain A Binding Site BS02

Receptor Information
>1njf Chain A (length=239) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLARKWRPQTFADVVGQEHVLTALANGLSLGRIHHAYLFSGTRGVGKTSI
ARLLAKGLNCETGITATPCGVCDNCREIEQGRFVDLIEIDAASRTKVEDT
RDLLDNVQYAPARGRFKVYLIDEVHMLSRHSFNALLKTLEEPPEHVKFLL
ATTDPQKLPVTILSRCLQFHLKALDVEQIRHQLEHILNEEHIAHEPRALQ
LLARAAEGSLRDALSLTDQAIASGDGQVSTQAVSAMLGT
Ligand information
Ligand IDAGS
InChIInChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
InChIKeyNLTUCYMLOPLUHL-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
ACDLabs 12.01O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC10 H16 N5 O12 P3 S
NamePHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
ATP-GAMMA-S;
ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
ChEMBLCHEMBL131890
DrugBankDB02930
ZINCZINC000008295128
PDB chain1njf Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1njf Nucleotide-Induced Conformational Changes in an Isolated Escherichia coli DNA Polymerase III Clamp Loader Subunit
Resolution2.3 Å
Binding residue
(original residue number in PDB)		A7 W10 R11 P12 V18 V19 R47 G48 V49 G50 K51 T52 S53 L214 R215
Binding residue
(residue number reindexed from 1)		A3 W6 R7 P8 V14 V15 R43 G44 V45 G46 K47 T48 S49 L210 R211
Annotation score1
Binding affinityMOAD: Kd=0.62uM
PDBbind-CN: -logKd/Ki=6.21,Kd=0.62uM
Enzymatic activity
Enzyme Commision number 2.7.7.7: DNA-directed DNA polymerase.
Gene Ontology
Molecular Function
GO:0003887 DNA-directed DNA polymerase activity
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
Biological Process
GO:0006260 DNA replication
Cellular Component
GO:0009360 DNA polymerase III complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1njf, PDBe:1njf, PDBj:1njf
PDBsum1njf
PubMed12623013
UniProtP06710|DPO3X_ECOLI DNA polymerase III subunit tau (Gene Name=dnaX)

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