Structure of PDB 4zzz Chain A Binding Site BS01

Receptor Information
>4zzz Chain A (length=350) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYS
ILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAK
VEMLDNLLDIEVAYSLLRGGSDKDPIDVNYEKLKTDIKVVDRDSEEAEII
RKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGS
RTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGD
PIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISL
DGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKTSLW
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 chain4zzz Chain A Residue 2019 [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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PDB4zzz 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.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H862 G863 Y896 F897 S904 Y907
Binding residue
(residue number reindexed from 1)		H198 G199 Y232 F233 S240 Y243
Annotation score1
Binding affinityMOAD: Kd=0.087uM
PDBbind-CN: -logKd/Ki=7.06,Kd=0.087uM
BindingDB: Kd=87nM,IC50=5300nM
Enzymatic activity
Catalytic site (original residue number in PDB) S904 Y907 E988
Catalytic site (residue number reindexed from 1) S240 Y243 E324
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:4zzz, PDBe:4zzz, PDBj:4zzz
PDBsum4zzz
PubMed26222319
UniProtP09874|PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (Gene Name=PARP1)

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