Structure of PDB 4bua Chain C Binding Site BS02

Receptor Information
>4bua Chain C (length=209) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVC
NKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRV
TLGKSFLQFSAMMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYL
ITYQIMRPE
Ligand information
Ligand ID91F
InChIInChI=1S/C15H12N2OS/c1-19-11-8-6-10(7-9-11)14-16-13-5-3-2-4-12(13)15(18)17-14/h2-9H,1H3,(H,16,17,18)
InChIKeyRINHPBSTNZTFJF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 1.9.2		CSc1ccc(cc1)C2=Nc3ccccc3C(=O)N2
ACDLabs 12.01O=C2c3ccccc3N=C(c1ccc(SC)cc1)N2
FormulaC15 H12 N2 O S
Name2-(4-methylsulfanylphenyl)-3H-quinazolin-4-one
ChEMBL
DrugBank
ZINCZINC000006427488
PDB chain4bua Chain C Residue 2163 [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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PDB4bua Para-Substituted 2-Phenyl-3,4-Dihydroquinazolin-4-Ones as Potent and Selective Tankyrase Inhibitors.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		H1031 G1032 F1035 H1048 Y1050 Y1060 K1067 S1068 Y1071
Binding residue
(residue number reindexed from 1)		H80 G81 F84 H97 Y99 Y109 K116 S117 Y120
Annotation score1
Binding affinityMOAD: ic50=35nM
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:4bua, PDBe:4bua, PDBj:4bua
PDBsum4bua
PubMed24130191
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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