Structure of PDB 3uh2 Chain B Binding Site BS03

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 2 [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)		F1188 I1192 F1197 D1198 H1201
Binding residue
(residue number reindexed from 1)		F84 I88 F93 D94 H97
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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