Structure of PDB 7kk5 Chain B Binding Site BS01

Receptor Information
>7kk5 Chain B (length=343) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYS
ILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFKKPPLLNNADSVQAKVE
MLDNLLDIEVAYSLLRGSSKDPIDVNYEKLKTDIKVVDRDSEEAEIIRKY
VKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTT
NFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIG
LILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGV
DVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFK
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 chain7kk5 Chain B Residue 9001 [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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PDB7kk5 Dissecting the molecular determinants of clinical PARP1 inhibitor selectivity for tankyrase1.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Q759 V762 D766 H862 G863 Y889 Y896 F897 K903 S904 Y907 E988
Binding residue
(residue number reindexed from 1)		Q96 V99 D103 H195 G196 Y222 Y229 F230 K236 S237 Y240 E321
Annotation score1
Binding affinityBindingDB: 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) S237 Y240 E321
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:7kk5, PDBe:7kk5, PDBj:7kk5
PDBsum7kk5
PubMed33361107
UniProtP09874|PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (Gene Name=PARP1)

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