Structure of PDB 3uh2 Chain B Binding Site BS02

Receptor Information
>3uh2 Chain B (length=208) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILLDLAPEDKEYQSVEEEMQSTIREHRDGGNAGGIFNRYNVIRIQKVV
NKKLRERFCHRQKEVSEENHNHHNERMLFHGSPFINAIIHKGFDERHAYG
MFGAGIYFAENSSKSNQYVYGIGGGTGCPTHKDRSCYICHRQMLFCRVTL
GKSFLQFSTIKMAHAPPGHHSVIGRPSVNGLAYAEYVIYRGEQAYPEYLI
TYQIMKPE
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 chain3uh2 Chain B Residue 1 [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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PDB3uh2 Structure of human tankyrase 1 in complex with small-molecule inhibitors PJ34 and XAV939.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H1184 G1185 G1206 Y1213 S1221 Y1224 I1228
Binding residue
(residue number reindexed from 1)		H80 G81 G100 Y107 S115 Y118 I122
Annotation score1
Binding affinityMOAD: ic50=1uM
BindingDB: IC50=39nM
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:3uh2, PDBe:3uh2, PDBj:3uh2
PDBsum3uh2
PubMed22297980
UniProtO95271|TNKS1_HUMAN Poly [ADP-ribose] polymerase tankyrase-1 (Gene Name=TNKS)

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