Structure of PDB 1efy Chain A Binding Site BS01

Receptor Information
>1efy Chain A (length=350) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSKLAKPIQDLIKMIFDVESMKKAMVEFEIDLQKMPLGKLSKRQIQSAYS
ILNEVQQAVSDGGSESQILDLSNRFYTLIPHDFGMKKPPLLSNLEYIQAK
VQMLDNLLDIEVAYSLLRGGNEDGDKDPIDINYEKLRTDIKVVDKDSEEA
KIIKQYVKNTHAATHNAYDLKVVEIFRIEREGESQRYKPFKQLHNRQLLW
HGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTS
QADPIGLILLGEVALGNMYELKNASHITKLPKGKHSVKGLGKTAPDPTAT
TTLDGVEVPLGNGISTGINDTCLLYNEYIVYDVAQVNLKYLLKLKFNYKT
Ligand information
Ligand IDBZC
InChIInChI=1S/C15H13N3O2/c1-20-10-5-2-4-9(8-10)15-17-12-7-3-6-11(14(16)19)13(12)18-15/h2-8H,1H3,(H2,16,19)(H,17,18)
InChIKeyNVVWVYYHTKCIAE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1cccc(c1)c2[nH]c3cccc(c3n2)C(=O)N
CACTVS 3.341COc1cccc(c1)c2[nH]c3cccc(C(N)=O)c3n2
ACDLabs 10.04O=C(c3cccc1c3nc(n1)c2cccc(OC)c2)N
FormulaC15 H13 N3 O2
Name2-(3'-METHOXYPHENYL) BENZIMIDAZOLE-4-CARBOXAMIDE
ChEMBLCHEMBL134022
DrugBankDB04010
ZINCZINC000011565446
PDB chain1efy Chain A Residue 201 [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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PDB1efy Resistance-modifying agents. 9. Synthesis and biological properties of benzimidazole inhibitors of the DNA repair enzyme poly(ADP-ribose) polymerase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Q763 H862 G863 Y896 F897 S904 Y907 E988
Binding residue
(residue number reindexed from 1)		Q102 H201 G202 Y235 F236 S243 Y246 E327
Annotation score1
Binding affinityMOAD: Ki=6nM
PDBbind-CN: -logKd/Ki=8.22,Ki=6nM
Enzymatic activity
Catalytic site (original residue number in PDB) S904 Y907 E988
Catalytic site (residue number reindexed from 1) S243 Y246 E327
Enzyme Commision number 2.4.2.-
2.4.2.30: NAD(+) ADP-ribosyltransferase.
Gene Ontology
Molecular Function
GO:0003950 NAD+-protein poly-ADP-ribosyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:1efy, PDBe:1efy, PDBj:1efy
PDBsum1efy
PubMed11063605
UniProtP26446|PARP1_CHICK Poly [ADP-ribose] polymerase 1 (Gene Name=PARP1)

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