Structure of PDB 4uxb Chain A Binding Site BS01

Receptor Information
>4uxb Chain A (length=323) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAY
SILSEVQQAVSQDSQILDLSNRFYTLIPHDPLLNNADSVQAKAEMLDNLL
DIEVAYSLLRDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHANAYD
LEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIA
PPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMY
ELKHSKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSDTSLLYN
EYIVYDIAQVNLKYLLKLKFNFK
Ligand information
Ligand IDP34
InChIInChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyUYJZZVDLGDDTCL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)CC(=O)Nc1ccc2c(c1)-c3ccccc3C(=O)N2
CACTVS 3.341CN(C)CC(=O)Nc1ccc2NC(=O)c3ccccc3c2c1
ACDLabs 10.04O=C(Nc3ccc1c(c2c(C(=O)N1)cccc2)c3)CN(C)C
FormulaC17 H17 N3 O2
NameN~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN-2-YL)GLYCINAMIDE
ChEMBLCHEMBL372303
DrugBankDB08348
ZINCZINC000000008960
PDB chain4uxb Chain A Residue 2011 [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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PDB4uxb Structural Basis for Potency and Promiscuity in Poly(ADP-ribose) Polymerase (PARP) and Tankyrase Inhibitors.
Resolution3.22 Å
Binding residue
(original residue number in PDB)		H862 G863 G888 Y889 Y896 S904 Y907
Binding residue
(residue number reindexed from 1)		H182 G183 G208 Y209 Y216 S224 Y227
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.96,IC50=10.9nM
BindingDB: IC50=110nM,Kd=110nM,EC50=20nM
Enzymatic activity
Catalytic site (original residue number in PDB) S904 Y907 E988
Catalytic site (residue number reindexed from 1) S224 Y227 E301
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:4uxb, PDBe:4uxb, PDBj:4uxb
PDBsum4uxb
PubMed28001384
UniProtP09874|PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (Gene Name=PARP1)

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