Structure of PDB 7cmw Chain A Binding Site BS01

Receptor Information
>7cmw 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 IDDS9
InChIInChI=1S/C16H15FN4O/c1-16-3-2-4-21(16)7-11-13-12-9(15(22)20-19-11)5-8(17)6-10(12)18-14(13)16/h5-6,18H,2-4,7H2,1H3,(H,20,22)/t16-/m1/s1
InChIKeyDENYZIUJOTUUNY-MRXNPFEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC12CCCN1CC3=NNC(=O)c4cc(cc5c4c3c2[nH]5)F
OpenEye OEToolkits 2.0.7C[C@]12CCCN1CC3=NNC(=O)c4cc(cc5c4c3c2[nH]5)F
CACTVS 3.385C[C@]12CCCN1CC3=NNC(=O)c4cc(F)cc5[nH]c2c3c45
CACTVS 3.385C[C]12CCCN1CC3=NNC(=O)c4cc(F)cc5[nH]c2c3c45
FormulaC16 H15 F N4 O
Name(2R)-14-fluoro-2-methyl-6,9,10,19-tetrazapentacyclo[14.2.1.02,6.08,18.012,17]nonadeca-1(18),8,12(17),13,15-pentaen-11-one
ChEMBLCHEMBL4112930
DrugBankDB14769
ZINCZINC000150196116
PDB chain7cmw Chain A Residue 1101 [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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PDB7cmw Discovery of Pamiparib (BGB-290), a Potent and Selective Poly (ADP-ribose) Polymerase (PARP) Inhibitor in Clinical Development.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		H862 G863 Y896 F897 A898 S904 Y907 E988
Binding residue
(residue number reindexed from 1)		H201 G202 Y235 F236 A237 S243 Y246 E327
Annotation score1
Binding affinityBindingDB: IC50=900nM
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:7cmw, PDBe:7cmw, PDBj:7cmw
PDBsum7cmw
PubMed33264017
UniProtP09874|PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (Gene Name=PARP1)

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