Structure of PDB 4zzy Chain A

Receptor sequence
>4zzyA (length=351) Species: 9606 (Homo sapiens) [Search protein sequence]
ESQLDLRVQELIKLICNVQAMEEMMMEMKYNTKKAPLGKLTVAQIKAGYQ
SLKKIEDCIRAGQHGRALMEACNEFYTRIPHDFGLRTPPLIRTQKELSEK
IQLLEALGDIEIAIKLVKTELQSPEHPLDQHYRNLHCALRPLDHESYEFK
VISQYLQSTHAPTHSDYTMTLLDLFEVEKDGEKEAFREDLHNRMLLWHGS
RMSNWVGILSHGLRIAPPEAPITGYMFGKGIYFADMSSKSANYCFASRLK
NTGLLLLSEVALGQCNELLEANPKAEGLLQGKHSTKGLGKMAPSSAHFVT
LNGSTVPLGPASDTGILNGYTLNYNEYIVYNPNQVRMRYLLKVQFNFLQL
W
3D structure
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.
ChainA
Resolution2.2 Å
3D
structure
Catalytic site residues are labeled in the structure
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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.
Interaction with ligand
Site
#		 Ligand Ligand
chain		 Binding residues on receptor
(original residue number in PDB)		 Binding residues on receptor
(residue number reindexed from 1)		 Binding affinity
BS01 D7N A S328 I331 Q332 H428 G429 G454 Y455 Y462 F463 A464 K469 S470 Y473 S98 I101 Q102 H198 G199 G224 Y225 Y232 F233 A234 K239 S240 Y243 MOAD: Kd=1.389uM
PDBbind-CN: -logKd/Ki=5.60,Kd=2.5uM
BindingDB: Kd=1389nM
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)

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