Structure of PDB 7opa Chain C Binding Site BS01

Receptor Information
>7opa Chain C (length=233) Species: 85962 (Helicobacter pylori 26695) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTPHINAKIGDFYPQCLLCGDPLRVSYIAKKFLQDAKEITNVRNMLGFSG
KYKGRGISLMGHGMGIASCTIYVTELIKTYQVKELLRIGTCGAISPKVGL
KDIIMATGASTDSKTNRVRFLNHDLSATPDFELSLRAYQTAKRLGIDLKV
GNVFSSDFFYSFETHAFDLMAKYNHLAIEMEAAGLYATAMELNAKALCLC
SVSDHLITKEALSPKERVESFDNMIILALEMMS
Ligand information
Ligand ID05Z
InChIInChI=1S/C12H9ClN4S/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,15,16,17)
InChIKeyCLBBDQGSXQEBIT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1nc(SCc2ccccc2)c3[nH]cnc3n1
OpenEye OEToolkits 2.0.7c1ccc(cc1)CSc2c3c(nc[nH]3)nc(n2)Cl
FormulaC12 H9 Cl N4 S
Name6-benzylthio-2-chloropurine;
2-chloranyl-6-phenylmethylsulfanyl-7H-purine
ChEMBL
DrugBank
ZINC
PDB chain7opa Chain C Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7opa Interactions of 2,6-substituted purines with purine nucleoside phosphorylase from Helicobacter pylori in solution and in the crystal, and the effects of these compounds on cell cultures of this bacterium.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		C91 G92 F159 I178 E179 M180 D204 L206
Binding residue
(residue number reindexed from 1)		C91 G92 F159 I178 E179 M180 D204 L206
Annotation score1
Enzymatic activity
Enzyme Commision number 2.4.2.1: purine-nucleoside phosphorylase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004731 purine-nucleoside phosphorylase activity
GO:0016757 glycosyltransferase activity
GO:0016763 pentosyltransferase activity
Biological Process
GO:0006139 nucleobase-containing compound metabolic process
GO:0006152 purine nucleoside catabolic process
GO:0009116 nucleoside metabolic process
GO:0009164 nucleoside catabolic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7opa, PDBe:7opa, PDBj:7opa
PDBsum7opa
PubMed35437103
UniProtP56463|DEOD_HELPY Purine nucleoside phosphorylase DeoD-type (Gene Name=deoD)

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