Structure of PDB 4w5s Chain A Binding Site BS01

Receptor Information
>4w5s Chain A (length=209) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGTILLDLAPEDKEYQSVEEEMQSTIREHRDGGNAGGIFNRYNVIRIQKV
VNKKLRERFCHRQKEVSEENHNHHNERMLFHGSPFINAIIHKGFDERHAY
IGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPTHKDRSCYICHRQMLFCR
VTLGKSFLQFSTMKMAHAPPGHHSVIGRPSALAYAEYVIYRGEQAYPEYL
ITYQIMKPE
Ligand information
Ligand ID3J1
InChIInChI=1S/C19H16N4O2/c1-23-10-15(9-20-23)12-5-7-13(8-6-12)18-21-17-14(11-24)3-2-4-16(17)19(25)22-18/h2-10,24H,11H2,1H3,(H,21,22,25)
InChIKeyQFGWEEXXBWEZBP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cn1cc(cn1)c2ccc(cc2)C3=Nc4c(cccc4C(=O)N3)CO
CACTVS 3.385Cn1cc(cn1)c2ccc(cc2)C3=Nc4c(CO)cccc4C(=O)N3
ACDLabs 12.01O=C1c4cccc(c4N=C(N1)c3ccc(c2cn(nc2)C)cc3)CO
FormulaC19 H16 N4 O2
Name8-(hydroxymethyl)-2-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]quinazolin-4(3H)-one
ChEMBL
DrugBank
ZINCZINC000230471281
PDB chain4w5s 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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PDB4w5s Pyrimidinone nicotinamide mimetics as selective tankyrase and wnt pathway inhibitors suitable for in vivo pharmacology.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		H1184 G1185 Y1203 Y1213 A1215 K1220 S1221 Y1224
Binding residue
(residue number reindexed from 1)		H81 G82 Y100 Y110 A112 K117 S118 Y121
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:4w5s, PDBe:4w5s, PDBj:4w5s
PDBsum4w5s
PubMed25815142
UniProtO95271|TNKS1_HUMAN Poly [ADP-ribose] polymerase tankyrase-1 (Gene Name=TNKS)

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