Structure of PDB 4zzy Chain A Binding Site BS01

Receptor Information
>4zzy 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 IDD7N
InChIInChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
InChIKeyARYVAQSYRLZVQD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1c(cc(c2c1CN(C2=O)C3CCN(CC3)C4CCC(CC4)(F)F)C(=O)N)F
CACTVS 3.385NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C4CCC(F)(F)CC4)C(=O)c12
FormulaC20 H24 F3 N3 O2
Name2-[1-(4,4-Difluorocyclohexyl)-piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
ChEMBLCHEMBL3606021
DrugBank
ZINCZINC000068248918
PDB chain4zzy Chain A Residue 1584 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4zzy 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.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		S328 I331 Q332 H428 G429 G454 Y455 Y462 F463 A464 K469 S470 Y473
Binding residue
(residue number reindexed from 1)		S98 I101 Q102 H198 G199 G224 Y225 Y232 F233 A234 K239 S240 Y243
Annotation score1
Binding affinityMOAD: Kd=1.389uM
PDBbind-CN: -logKd/Ki=5.60,Kd=2.5uM
BindingDB: Kd=1389nM
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:4zzy, PDBe:4zzy, PDBj:4zzy
PDBsum4zzy
PubMed26222319
UniProtQ9UGN5|PARP2_HUMAN Poly [ADP-ribose] polymerase 2 (Gene Name=PARP2)

[Back to BioLiP]