Structure of PDB 4w6e Chain A Binding Site BS02

Receptor Information
>4w6e Chain A (length=210) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMTILLDLAPEDKEYQSVEEEMQSTIREHRDGGNAGGIFNRYNVIRIQKV
VNKKLRERFCHRQKEVSEENHNHHNERMLFHGSPFINAIIHKGFDERHAY
IGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPTHKDRSCYICHRQMLFCR
VTLGKSFLQFSTIKMAHAPPGHHSVIGRPSVGLAYAEYVIYRGEQAYPEY
LITYQIMKPE
Ligand information
Ligand ID3J5
InChIInChI=1S/C27H29N5O2/c1-17-13-24(32-12-11-31(3)18(2)15-32)28-14-23(17)19-7-9-20(10-8-19)26-29-25-21(16-33)5-4-6-22(25)27(34)30-26/h4-10,13-14,18,33H,11-12,15-16H2,1-3H3,(H,29,30,34)/t18-/m0/s1
InChIKeyCFSYLGXBPQXCCL-SFHVURJKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@H]1CN(CCN1C)c2cc(C)c(cn2)c3ccc(cc3)C4=Nc5c(CO)cccc5C(=O)N4
OpenEye OEToolkits 1.9.2Cc1cc(ncc1c2ccc(cc2)C3=Nc4c(cccc4C(=O)N3)CO)N5CCN([C@H](C5)C)C
OpenEye OEToolkits 1.9.2Cc1cc(ncc1c2ccc(cc2)C3=Nc4c(cccc4C(=O)N3)CO)N5CCN(C(C5)C)C
ACDLabs 12.01O=C1c5cccc(c5N=C(N1)c2ccc(cc2)c3c(cc(nc3)N4CC(N(C)CC4)C)C)CO
CACTVS 3.385C[CH]1CN(CCN1C)c2cc(C)c(cn2)c3ccc(cc3)C4=Nc5c(CO)cccc5C(=O)N4
FormulaC27 H29 N5 O2
Name2-(4-{6-[(3S)-3,4-dimethylpiperazin-1-yl]-4-methylpyridin-3-yl}phenyl)-8-(hydroxymethyl)quinazolin-4(3H)-one
ChEMBL
DrugBank
ZINCZINC000230471341
PDB chain4w6e Chain A 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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PDB4w6e Pyrimidinone nicotinamide mimetics as selective tankyrase and wnt pathway inhibitors suitable for in vivo pharmacology.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		H1184 G1185 F1188 Y1203 Y1213 F1214 A1215 K1220 S1221 Y1224 I1228 E1291
Binding residue
(residue number reindexed from 1)		H81 G82 F85 Y100 Y110 F111 A112 K117 S118 Y121 I125 E187
Annotation score1
Binding affinityMOAD: ic50<0.003uM
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:4w6e, PDBe:4w6e, PDBj:4w6e
PDBsum4w6e
PubMed25815142
UniProtO95271|TNKS1_HUMAN Poly [ADP-ribose] polymerase tankyrase-1 (Gene Name=TNKS)

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