Structure of PDB 4opx Chain A Binding Site BS03

Receptor Information
>4opx Chain A (length=222) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKLYRVEYAKSGRASCKKCSESIPKDSLRMAIMVQSPMFDGKVPHWYHFS
CFWKVGHSIRHPDVEVDGFSELRWDDQQKVKKTAEASKKEKDKDSKLEKA
LKAQNDLIWNIKDELKKVCSTNDLKELLIFNKQQVPSGESAILDRVADGM
VFGALLPCEECSGQLVFKSDAYYCTGDVTAWTKCMVKTQTPNRKEWVTPK
EFREISYLKKLKVKKQDRIFPP
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain4opx Chain A Residue 402 [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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PDB4opx Discovery and Structure-Activity Relationship of Novel 2,3-Dihydrobenzofuran-7-carboxamide and 2,3-Dihydrobenzofuran-3(2H)-one-7-carboxamide Derivatives as Poly(ADP-ribose)polymerase-1 Inhibitors.
Resolution3.314 Å
Binding residue
(original residue number in PDB)		C295 C298 C311 C321
Binding residue
(residue number reindexed from 1)		C158 C161 C174 C184
Annotation score1
Enzymatic activity
Enzyme Commision number 2.4.2.-
2.4.2.30: NAD(+) ADP-ribosyltransferase.
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0008270 zinc ion binding

View graph for
Molecular Function
External links
PDB RCSB:4opx, PDBe:4opx, PDBj:4opx
PDBsum4opx
PubMed24922587
UniProtP09874|PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (Gene Name=PARP1)

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