Structure of PDB 4zzx Chain A Binding Site BS01

Receptor Information
>4zzx Chain A (length=351) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESQLDLRVQELIKLICNVQAMEEMMMEMKYNTKKAPLGKLTVAQIKAGYQ
SLKKIEDCIRAGQHGRALMEACNEFYTRIPHDFGLRTPPLIRTQKELSEK
IQLLEALGDIEIAIKLVKTELQSPEHPLDQHYRNLHCALRPLDHESYEFK
VISQYLQSTHAPTHSDYTMTLLDLFEVEKDGEKEAFREDLHNRMLLWHGS
RMSNWVGILSHGLRIAPPEAPITGYMFGKGIYFADMSSKSANYCFASRLK
NTGLLLLSEVALGQCNELLEANPKAEGLLQGKHSTKGLGKMAPSSAHFVT
LNGSTVPLGPASDTGILNGYTLNYNEYIVYNPNQVRMRYLLKVQFNFLQL
W
Ligand information
Ligand IDFSU
InChIInChI=1S/C13H16N2O3/c1-18-7-3-6-15-8-9-4-2-5-10(12(14)16)11(9)13(15)17/h2,4-5H,3,6-8H2,1H3,(H2,14,16)
InChIKeyVARCSQSOWLMGTH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COCCCN1Cc2cccc(c2C1=O)C(=O)N
CACTVS 3.385COCCCN1Cc2cccc(C(N)=O)c2C1=O
FormulaC13 H16 N2 O3
Name2-(3-methoxypropyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
ChEMBLCHEMBL3605967
DrugBank
ZINC
PDB chain4zzx Chain A Residue 1584 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4zzx Discovery of 2-[1-(4,4-Difluorocyclohexyl)Piperidin-4-Yl]-6-Fluoro-3-Oxo-2,3-Dihydro-1H-Isoindole-4-Carboxamide (Nms-P118): A Potent, Orally Available and Highly Selective Parp- 1 Inhibitor for Cancer Therapy.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		H428 G429 G454 Y462 F463 S470 Y473
Binding residue
(residue number reindexed from 1)		H198 G199 G224 Y232 F233 S240 Y243
Annotation score1
Binding affinityMOAD: Kd=0.125uM
PDBbind-CN: -logKd/Ki=6.90,Kd=0.125uM
BindingDB: Kd=125nM
Enzymatic activity
Catalytic site (original residue number in PDB) S470 Y473 E558
Catalytic site (residue number reindexed from 1) S240 Y243 E326
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:4zzx, PDBe:4zzx, PDBj:4zzx
PDBsum4zzx
PubMed26222319
UniProtQ9UGN5|PARP2_HUMAN Poly [ADP-ribose] polymerase 2 (Gene Name=PARP2)

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