Structure of PDB 7kk4 Chain B Binding Site BS01

Receptor Information
>7kk4 Chain B (length=341) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYS
ILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFKPPLLNNADSVQAKVEM
LDNLLDIEVAYSLLRGSKDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVK
NTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNF
AGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLI
LLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDV
PLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFK
Ligand information
Ligand ID09L
InChIInChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
InChIKeyFDLYAMZZIXQODN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCN(CC4)C(=O)C5CC5)F
ACDLabs 12.01O=C(N4CCN(C(=O)c1c(F)ccc(c1)CC3=NNC(=O)c2c3cccc2)CC4)C5CC5
CACTVS 3.370Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCN(CC4)C(=O)C5CC5
FormulaC24 H23 F N4 O3
Name4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one;
Olaparib
ChEMBLCHEMBL521686
DrugBankDB09074
ZINCZINC000040430143
PDB chain7kk4 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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PDB7kk4 Dissecting the molecular determinants of clinical PARP1 inhibitor selectivity for tankyrase1.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		D766 L769 H862 G863 R878 Y889 Y896 F897 K903 S904 Y907 E988
Binding residue
(residue number reindexed from 1)		D102 L105 H193 G194 R209 Y220 Y227 F228 K234 S235 Y238 E319
Annotation score1
Binding affinityBindingDB: IC50=5.0nM,EC50=3.6nM,Kd=0.240000nM
Enzymatic activity
Catalytic site (original residue number in PDB) S904 Y907 E988
Catalytic site (residue number reindexed from 1) S235 Y238 E319
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:7kk4, PDBe:7kk4, PDBj:7kk4
PDBsum7kk4
PubMed33361107
UniProtP09874|PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (Gene Name=PARP1)

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