Structure of PDB 3a6t Chain A Binding Site BS02

Receptor Information
>3a6t Chain A (length=127) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLQIAVGIIRNENNEIFITRRAADAHMANKLEFPGGKIEMGETPEQAVVR
ELQEEVGITPQHFSLFEKLEYEFPDRHITLWFWLVERWEGEPWGKEGQPG
EWMSLVGLNADDFPPANEPVIAKLKRL
Ligand information
Ligand ID8OG
InChIInChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1
InChIKeyAQIVLFLYHYFRKU-VPENINKCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=NC2=C(NC(=O)N2[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C(=O)N1
OpenEye OEToolkits 1.5.0C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O
CACTVS 3.341NC1=NC2=C(NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C(=O)N1
ACDLabs 10.04O=C1C=2NC(=O)N(C=2N=C(N)N1)C3OC(C(O)C3)COP(=O)(O)O
FormulaC10 H14 N5 O8 P
Name8-OXO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE;
8-OXO-7,8-DIHYDRO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE
ChEMBL
DrugBankDB02023
ZINC
PDB chain3a6t Chain A Residue 134 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3a6t Structural and dynamic features of the MutT protein in the recognition of nucleotides with the mutagenic 8-oxoguanine base
Resolution1.96 Å
Binding residue
(original residue number in PDB)		I6 V8 R23 H28 E34 F35 G37 I80 L82 P116 N119
Binding residue
(residue number reindexed from 1)		I4 V6 R21 H26 E32 F33 G35 I78 L80 P114 N117
Annotation score3
Binding affinityMOAD: Kd=52nM
PDBbind-CN: -logKd/Ki=7.28,Kd=52nM
Enzymatic activity
Enzyme Commision number 3.6.1.55: 8-oxo-dGTP diphosphatase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0005515 protein binding
GO:0008413 8-oxo-7,8-dihydroguanosine triphosphate pyrophosphatase activity
GO:0016787 hydrolase activity
GO:0030145 manganese ion binding
GO:0035539 8-oxo-7,8-dihydrodeoxyguanosine triphosphate pyrophosphatase activity
GO:0044715 8-oxo-dGDP phosphatase activity
GO:0044716 8-oxo-GDP phosphatase activity
GO:0046872 metal ion binding
GO:0047693 ATP diphosphatase activity
Biological Process
GO:0006203 dGTP catabolic process
GO:0006260 DNA replication
GO:0006281 DNA repair
GO:0006289 nucleotide-excision repair
GO:0046067 dGDP catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3a6t, PDBe:3a6t, PDBj:3a6t
PDBsum3a6t
PubMed19864691
UniProtP08337|MUTT_ECOLI 8-oxo-dGTP diphosphatase (Gene Name=mutT)

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