Structure of PDB 4bu5 Chain B Binding Site BS01

Receptor Information
>4bu5 Chain B (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 ID3F4
InChIInChI=1S/C14H10N2O2/c17-10-7-5-9(6-8-10)13-15-12-4-2-1-3-11(12)14(18)16-13/h1-8,17H,(H,15,16,18)
InChIKeyHMZVOPJPTNTGGO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)O
CACTVS 3.385Oc1ccc(cc1)C2=Nc3ccccc3C(=O)N2
ACDLabs 12.01O=C2c3ccccc3N=C(c1ccc(O)cc1)N2
FormulaC14 H10 N2 O2
Name2-(4-hydroxyphenyl)-3H-quinazolin-4-one
ChEMBLCHEMBL3289108
DrugBank
ZINCZINC000005177943
PDB chain4bu5 Chain B Residue 2162 [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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PDB4bu5 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 Y1050 Y1060 S1068 Y1071
Binding residue
(residue number reindexed from 1)		H80 G81 Y99 Y109 S117 Y120
Annotation score1
Binding affinityMOAD: ic50=102nM
BindingDB: IC50=189nM
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:4bu5, PDBe:4bu5, PDBj:4bu5
PDBsum4bu5
PubMed24130191
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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