Structure of PDB 8hlj Chain B Binding Site BS01

Receptor Information
>8hlj Chain B (length=352) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPESQLDLRVQELIKLICNVQAMEEMMMEMKYNTKKAPLGKLTVAQIKAG
YQSLKKIEDCIRAGQHGRALMEACNEFYTRIPHDFGLRTPPLIRTQKELS
EKIQLLEALGDIEIAIKLVKSERQGLEHPLDQHYRNLHCALRPLDHESYE
FKVISQYLQSTHAPTHSDYTMTLLDLFEVEKDGEKEAFREDLHNRMLLWH
GSRMSNWVGILSHGLRIAPPEAPITGYMFGKGIYFADMSSKSANYCFASR
LKNTGLLLLSEVALGQCNELLEANPKAEGLLQGKHSTKGLGKMAPSSAHF
VTLNGSTVPLGPASDTGILNPDGYTLNYNEYIVYNPNQVRMRYLLKVQFN
FL
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 chain8hlj Chain B Residue 601 [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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PDB8hlj Mutated human ADP-ribosyltransferase 2 (PARP2) catalytic domain bound to Olaparib (AZD2281)
Resolution2.24 Å
Binding residue
(original residue number in PDB)		E335 H428 G429 R444 G460 I461 Y462 F463 S470 Y473 E558
Binding residue
(residue number reindexed from 1)		E107 H200 G201 R216 G232 I233 Y234 F235 S242 Y245 E330
Annotation score1
Enzymatic activity
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:8hlj, PDBe:8hlj, PDBj:8hlj
PDBsum8hlj
PubMed
UniProtQ9UGN5|PARP2_HUMAN Poly [ADP-ribose] polymerase 2 (Gene Name=PARP2)

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