Structure of PDB 5a00 Chain A

Receptor sequence
>5a00A (length=340) Species: 9606 (Homo sapiens) [Search protein sequence]
KSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYS
ILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDPPLLNNADSVQAKVEMLD
NLLDIEVAYSLLRGGSKDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKN
THATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFA
GILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLIL
LGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVP
LGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFK
3D structure
PDB5a00 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
Resolution2.75 Å
3D
structure
Catalytic site residues are labeled in the structure
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Enzymatic activity
Catalytic site (original residue number in PDB) S904 Y907 E988
Catalytic site (residue number reindexed from 1) S234 Y237 E318
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 Q759 V762 H862 G863 Y889 Y896 F897 A898 K903 S904 Y907 Q93 V96 H192 G193 Y219 Y226 F227 A228 K233 S234 Y237 PDBbind-CN: -logKd/Ki=7.52,Kd<0.03uM
BindingDB: Kd=8.6nM,IC50=40nM
Gene Ontology
Molecular Function
GO:0003950 NAD+-protein poly-ADP-ribosyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:5a00, PDBe:5a00, PDBj:5a00
PDBsum5a00
PubMed26222319
UniProtP09874|PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (Gene Name=PARP1)

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