Structure of PDB 5ety Chain B Binding Site BS02

Receptor Information
>5ety Chain B (length=203) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILLDLAPEDKEYQSVEEEMQSTIREHGNAGGIFNRYNVIRIQKVVNKK
LRERFCHRQKEVSEENHNHHNERMLFHGSPFINAIIHKGFDERHAYIGGM
FGAGIYFAENSSKSNQYVYGIGGGTGCPTHKDRSCYICHRQMLFCRVTLG
KSFLQFSTIKMAHAPPGHHSVIGRPLAYAEYVIYRGEQAYPEYLITYQIM
KPE
Ligand information
Ligand IDK56
InChIInChI=1S/C24H27N5O3/c1-31-21-11-18-20(12-22(21)32-2)25-15-26-23(18)28-9-7-16(8-10-28)13-29-14-17-5-3-4-6-19(17)27-24(29)30/h3-6,11-12,15-16H,7-10,13-14H2,1-2H3,(H,27,30)
InChIKeyGWXCGEJJQFHPPA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4COc1cc2c(cc1OC)ncnc2N3CCC(CC3)CN4Cc5ccccc5NC4=O
CACTVS 3.385COc1cc2ncnc(N3CCC(CC3)CN4Cc5ccccc5NC4=O)c2cc1OC
FormulaC24 H27 N5 O3
Name3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-1,4-dihydroquinazolin-2-one
ChEMBLCHEMBL4285233
DrugBank
ZINCZINC000196129219
PDB chain5ety Chain B Residue 1402 [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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PDB5ety The Discovery and Characterization of K-756, a Novel Wnt/ beta-Catenin Pathway Inhibitor Targeting Tankyrase
Resolution2.9 Å
Binding residue
(original residue number in PDB)		H1184 S1186 F1188 A1191 I1192 D1198 H1201 I1212 Y1213 Y1224 I1228
Binding residue
(residue number reindexed from 1)		H77 S79 F81 A84 I85 D91 H94 I105 Y106 Y117 I121
Annotation score1
Binding affinityBindingDB: IC50=31nM
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:5ety, PDBe:5ety, PDBj:5ety
PDBsum5ety
PubMed27196752
UniProtO95271|TNKS1_HUMAN Poly [ADP-ribose] polymerase tankyrase-1 (Gene Name=TNKS)

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