Structure of PDB 4bui Chain C Binding Site BS02

Receptor Information
>4bui 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 IDW2E
InChIInChI=1S/C16H12N2O3/c1-21-16(20)11-8-6-10(7-9-11)14-17-13-5-3-2-4-12(13)15(19)18-14/h2-9H,1H3,(H,17,18,19)
InChIKeyWBNLAUIGSCBBTF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 1.9.2		COC(=O)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2
ACDLabs 12.01O=C(OC)c3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3
FormulaC16 H12 N2 O3
NameMETHYL 4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)BENZOATE
ChEMBLCHEMBL5267866
DrugBank
ZINCZINC000006394950
PDB chain4bui Chain C 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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PDB4bui Para-Substituted 2-Phenyl-3,4-Dihydroquinazolin-4-Ones as Potent and Selective Tankyrase Inhibitors.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		H1031 G1032 F1035 H1048 A1049 Y1050 Y1060 A1062 S1068 Y1071 I1075
Binding residue
(residue number reindexed from 1)		H80 G81 F84 H97 A98 Y99 Y109 A111 S117 Y120 I124
Annotation score1
Binding affinityMOAD: ic50=23nM
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:4bui, PDBe:4bui, PDBj:4bui
PDBsum4bui
PubMed24130191
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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