Structure of PDB 4r6e Chain A Binding Site BS01

Receptor Information
>4r6e 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]
MKSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAY
SILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQA
KAEMLDNLLDIEVAYSLLRGGSDDSSKDPIDVNYEKLKTDIKVVDRDSEE
AEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLL
WHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHT
SQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSA
NISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFK
Ligand information
Ligand ID3JD
InChIInChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1
InChIKeyPCHKPVIQAHNQLW-CQSZACIVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc2cn(nc2c(c1)C(=O)N)c3ccc(cc3)[C@@H]4CCCNC4
CACTVS 3.385NC(=O)c1cccc2cn(nc12)c3ccc(cc3)[C@@H]4CCCNC4
OpenEye OEToolkits 1.7.6c1cc2cn(nc2c(c1)C(=O)N)c3ccc(cc3)C4CCCNC4
CACTVS 3.385NC(=O)c1cccc2cn(nc12)c3ccc(cc3)[CH]4CCCNC4
ACDLabs 12.01O=C(c1cccc2cn(nc12)c3ccc(cc3)C4CCCNC4)N
FormulaC19 H20 N4 O
Name2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide;
Niraparib
ChEMBLCHEMBL1094636
DrugBankDB11793
ZINCZINC000043206370
PDB chain4r6e 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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PDB4r6e Structural Basis for Potency and Promiscuity in Poly(ADP-ribose) Polymerase (PARP) and Tankyrase Inhibitors.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		D766 H862 G863 Y889 Y896 F897 K903 S904 Y907
Binding residue
(residue number reindexed from 1)		D106 H202 G203 Y229 Y236 F237 K243 S244 Y247
Annotation score1
Binding affinityMOAD: ic50=132nM
PDBbind-CN: -logKd/Ki=7.78,IC50=16.7nM
BindingDB: IC50=132nM,Ki=3.2nM,EC50=31000nM
Enzymatic activity
Catalytic site (original residue number in PDB) S904 Y907 E988
Catalytic site (residue number reindexed from 1) S244 Y247 E328
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:4r6e, PDBe:4r6e, PDBj:4r6e
PDBsum4r6e
PubMed28001384
UniProtP09874|PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (Gene Name=PARP1)

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