Structure of PDB 4u6a Chain A Binding Site BS02

Receptor Information
>4u6a Chain A (length=205) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILLDLAPEDKEYQSVEEEMQSTIREHRDGGNAGGIFNRYNVIRIQKVV
NKKLRERFCHRQKEVSEENHNHHNERMLFHGSPFINAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPTHKDRSCYICHRQMLFCRV
TLGKSFLQFSTIKMAHAPPGHHSVIGRPAYAEYVIYRGEQAYPEYLITYQ
IMKPE
Ligand information
Ligand ID3DN
InChIInChI=1S/C24H29N3O/c1-17-5-4-6-21-22(17)15-23(25-24(21)28)19-9-7-18(8-10-19)16-27-13-11-20(12-14-27)26(2)3/h4-10,15,20H,11-14,16H2,1-3H3,(H,25,28)
InChIKeyZAVBKFISCRSHAT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)C1CCN(CC1)Cc2ccc(cc2)C3=Cc4c(C)cccc4C(=O)N3
ACDLabs 12.01O=C1c4cccc(c4C=C(N1)c2ccc(cc2)CN3CCC(N(C)C)CC3)C
OpenEye OEToolkits 1.7.6Cc1cccc2c1C=C(NC2=O)c3ccc(cc3)CN4CCC(CC4)N(C)C
FormulaC24 H29 N3 O
Name3-(4-{[4-(dimethylamino)piperidin-1-yl]methyl}phenyl)-5-methylisoquinolin-1(2H)-one
ChEMBLCHEMBL3765269
DrugBank
ZINCZINC000204944239
PDB chain4u6a Chain A Residue 1402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4u6a Design and discovery of 3-aryl-5-substituted-isoquinolin-1- ones as potent and selective tankyrase inhibitors
Resolution2.37 Å
Binding residue
(original residue number in PDB)		H1184 G1185 F1188 A1202 Y1203 Y1213 F1214 A1215 K1220 S1221 Y1224 I1228
Binding residue
(residue number reindexed from 1)		H80 G81 F84 A98 Y99 Y109 F110 A111 K116 S117 Y120 I124
Annotation score1
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:4u6a, PDBe:4u6a, PDBj:4u6a
PDBsum4u6a
PubMed
UniProtO95271|TNKS1_HUMAN Poly [ADP-ribose] polymerase tankyrase-1 (Gene Name=TNKS)

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