Structure of PDB 1pun Chain A Binding Site BS02

Receptor Information
>1pun Chain A (length=129) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKKLQIAVGIIRNENNEIFITRRAADAHMANKLEFPGGKIEMGETPEQAV
VRELQEEVGITPQHFSLFEKLEYEFPDRHITLWFWLVERWEGEPWGKEGQ
PGEWMSLVGLNADDFPPANEPVIAKLKRL
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 chain1pun Chain A Residue 131 [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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PDB1pun Solution structure and NH exchange studies of the MutT pyrophosphohydrolase complexed with Mg(2+) and 8-oxo-dGMP, a tightly bound product.
ResolutionN/A
Binding residue
(original residue number in PDB)		I6 E41
Binding residue
(residue number reindexed from 1)		I6 E41
Annotation score3
Binding affinityPDBbind-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:1pun, PDBe:1pun, PDBj:1pun
PDBsum1pun
PubMed12939141
UniProtP08337|MUTT_ECOLI 8-oxo-dGTP diphosphatase (Gene Name=mutT)

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