Structure of PDB 4buv Chain A Binding Site BS02

Receptor Information
>4buv Chain A (length=208) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVC
NKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRV
TLGKSFLQFSAMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLI
TYQIMRPE
Ligand information
Ligand ID16I
InChIInChI=1S/C19H13N3O2S/c23-18-14-4-1-2-5-15(14)21-17(22-18)12-7-9-13(10-8-12)20-19(24)16-6-3-11-25-16/h1-11H,(H,20,24)(H,21,22,23)
InChIKeyZYFVSGVBEBJHCD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)NC(=O)c4cccs4
CACTVS 3.385O=C(Nc1ccc(cc1)C2=Nc3ccccc3C(=O)N2)c4sccc4
ACDLabs 12.01O=C(Nc3ccc(C2=Nc1ccccc1C(=O)N2)cc3)c4sccc4
FormulaC19 H13 N3 O2 S
NameN-[4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL]THIOPHENE-2-CARBOXAMIDE
ChEMBLCHEMBL3431396
DrugBank
ZINCZINC000018051553
PDB chain4buv Chain A Residue 2165 [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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PDB4buv Para-Substituted 2-Phenyl-3,4-Dihydroquinazolin-4-Ones as Potent and Selective Tankyrase Inhibitors.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H1031 G1032 S1033 F1035 Y1050 Y1060 A1062 S1068 Y1071 I1075 E1138
Binding residue
(residue number reindexed from 1)		H80 G81 S82 F84 Y99 Y109 A111 S117 Y120 I124 E185
Annotation score1
Binding affinityMOAD: ic50=21nM
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:4buv, PDBe:4buv, PDBj:4buv
PDBsum4buv
PubMed24130191
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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