Structure of PDB 4zzz Chain A

Receptor sequence

>4zzzA (length=350) Species: 9606 (Homo sapiens) [Search protein sequence]

KSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYS
ILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAK
VEMLDNLLDIEVAYSLLRGGSDKDPIDVNYEKLKTDIKVVDRDSEEAEII
RKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGS
RTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGD
PIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISL
DGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKTSLW

3D structure

PDB

4zzz 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.

Chain

Resolution

1.9 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)	S240 Y243 E324
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	FSU	A	H862 G863 Y896 F897 S904 Y907	H198 G199 Y232 F233 S240 Y243	MOAD: Kd=0.087uM PDBbind-CN: -logKd/Ki=7.06,Kd=0.087uM BindingDB: Kd=87nM,IC50=5300nM

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
PDBsum	4zzz
PubMed	26222319
UniProt	P09874\|PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (Gene Name=PARP1)

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