Structure of PDB 4uw1 Chain A Binding Site BS02

Receptor Information
>4uw1 Chain A (length=209) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILLDLAPEDKEYQSVEEEMQSTIREHRDGGNAGGIFNRYNVIRIQKVV
NKKLRERFCHRQKEVSEENHNHHNERMLFHGSPFINAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPTHKDRSCYICHRQMLFCRV
TLGKSFLQFSTIKMAHAPPGHHSVIGRPSVNGLAYAEYVIYRGEQAYPEY
LITYQIMKP
Ligand information
Ligand ID92R
InChIInChI=1S/C19H20N2O2/c1-21(2)12-13-7-9-14(10-8-13)17-11-16-15(19(22)20-17)5-4-6-18(16)23-3/h4-11H,12H2,1-3H3,(H,20,22)
InChIKeyGXNFWDRMXAHNFL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN(C)Cc1ccc(cc1)C2=Cc3c(cccc3OC)C(=O)N2
ACDLabs 12.01O=C2c3cccc(OC)c3C=C(c1ccc(cc1)CN(C)C)N2
CACTVS 3.385COc1cccc2C(=O)NC(=Cc12)c3ccc(CN(C)C)cc3
FormulaC19 H20 N2 O2
Name3-{4-[(dimethylamino)methyl]phenyl}-5-methoxyisoquinolin-1(2H)-one
ChEMBLCHEMBL3764757
DrugBank
ZINCZINC000263620488
PDB chain4uw1 Chain A Residue 3000 [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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PDB4uw1 Design and Discovery of 3-Aryl-5-Substituted-Isoquinolin-1-Ones as Potent and Selective Tankyrase Inhibitors
Resolution3.37 Å
Binding residue
(original residue number in PDB)		H1184 G1185 Y1203 Y1213 A1215 Y1224 E1291
Binding residue
(residue number reindexed from 1)		H80 G81 Y99 Y109 A111 Y120 E187
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.72,IC50=19nM
Enzymatic activity
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:4uw1, PDBe:4uw1, PDBj:4uw1
PDBsum4uw1
PubMed
UniProtO95271|TNKS1_HUMAN Poly [ADP-ribose] polymerase tankyrase-1 (Gene Name=TNKS)

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