Structure of PDB 5ds3 Chain A Binding Site BS01

Receptor Information
>5ds3 Chain A (length=243) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKLPKPVQDLIKMIFGSGSGSGGDPIDVNYEKLKTDIKVVDRDSEEAEII
RKYVKNTHHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTT
NFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIG
LILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGV
DVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFK
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 chain5ds3 Chain A Residue 1102 [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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PDB5ds3 PARP-1 Activation Requires Local Unfolding of an Autoinhibitory Domain.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		H862 G863 R878 Y889 G894 I895 Y896 F897 K903 S904 Y907 E988
Binding residue
(residue number reindexed from 1)		H95 G96 R111 Y122 G127 I128 Y129 F130 K136 S137 Y140 E221
Annotation score1
Binding affinityBindingDB: IC50=6.0nM,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) S137 Y140 E221
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:5ds3, PDBe:5ds3, PDBj:5ds3
PDBsum5ds3
PubMed26626480
UniProtP09874|PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (Gene Name=PARP1)

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