Structure of PDB 4bu7 Chain A Binding Site BS02

Receptor Information
>4bu7 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 ID25F
InChIInChI=1S/C14H9BrN2O/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8H,(H,16,17,18)
InChIKeyNRCCYFAMXZIJSC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)Br
CACTVS 3.370Brc1ccc(cc1)C2=Nc3ccccc3C(=O)N2
ACDLabs 12.01Brc3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3
FormulaC14 H9 Br N2 O
Name2-(4-bromophenyl)-3,4-dihydroquinazolin-4-one
ChEMBLCHEMBL2058057
DrugBank
ZINCZINC000000289772
PDB chain4bu7 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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PDB4bu7 Para-Substituted 2-Phenyl-3,4-Dihydroquinazolin-4-Ones as Potent and Selective Tankyrase Inhibitors.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		H1031 G1032 Y1050 Y1060 A1062 K1067 S1068 Y1071 E1138
Binding residue
(residue number reindexed from 1)		H80 G81 Y99 Y109 A111 K116 S117 Y120 E185
Annotation score1
Binding affinityMOAD: ic50=11nM
BindingDB: IC50=101nM
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:4bu7, PDBe:4bu7, PDBj:4bu7
PDBsum4bu7
PubMed24130191
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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