Structure of PDB 3gjw Chain A Binding Site BS01

Receptor Information
>3gjw Chain A (length=350) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYS
ILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAK
AEMLDNLLDIEVAYSLLRGGSDDSSKDPIDVNYEKLKTDIKVVDRDSEEA
EIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLW
HGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTS
QGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSAN
ISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKT
Ligand information
Ligand IDGJW
InChIInChI=1S/C16H17N3O/c20-16-15-4-3-9-19(15)14-6-5-12(10-13(14)17-16)11-18-7-1-2-8-18/h3-6,9-10H,1-2,7-8,11H2,(H,17,20)
InChIKeyZLYVTQGSZRQZLA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2n(c1)-c3ccc(cc3NC2=O)CN4CCCC4
CACTVS 3.341O=C1Nc2cc(CN3CCCC3)ccc2n4cccc14
ACDLabs 10.04O=C3c4cccn4c1c(cc(cc1)CN2CCCC2)N3
FormulaC16 H17 N3 O
Name7-(pyrrolidin-1-ylmethyl)pyrrolo[1,2-a]quinoxalin-4(5H)-one
ChEMBLCHEMBL571234
DrugBank
ZINCZINC000043065590
PDB chain3gjw Chain A Residue 351 [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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PDB3gjw Synthesis and SAR of novel tricyclic quinoxalinone inhibitors of poly(ADP-ribose)polymerase-1 (PARP-1)
Resolution2.3 Å
Binding residue
(original residue number in PDB)		H201 G202 Y235 S243 Y246
Binding residue
(residue number reindexed from 1)		H201 G202 Y235 S243 Y246
Annotation score1
Binding affinityMOAD: Ki=0.005uM
PDBbind-CN: -logKd/Ki=8.30,Ki=5nM
BindingDB: EC50=6nM,Ki=5nM
Enzymatic activity
Catalytic site (original residue number in PDB) S243 Y246 E327
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:3gjw, PDBe:3gjw, PDBj:3gjw
PDBsum3gjw
PubMed19553114
UniProtP09874|PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (Gene Name=PARP1)

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