Structure of PDB 4buu Chain B Binding Site BS01

Receptor Information
>4buu 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 IDF38
InChIInChI=1S/C15H13N3O3S/c16-22(20,21)9-10-5-7-11(8-6-10)14-17-13-4-2-1-3-12(13)15(19)18-14/h1-8H,9H2,(H2,16,20,21)(H,17,18,19)
InChIKeyBSTJFPSLLBHMAU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[S](=O)(=O)Cc1ccc(cc1)C2=Nc3ccccc3C(=O)N2
OpenEye OEToolkits 1.9.2c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)CS(=O)(=O)N
ACDLabs 12.01O=S(=O)(N)Cc3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3
FormulaC15 H13 N3 O3 S
Name[4-(4-oxo-3,4-dihydroquinazolin-2- yl)phenyl]methanesulfonamide
ChEMBL
DrugBank
ZINCZINC000053846141
PDB chain4buu 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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PDB4buu Para-Substituted 2-Phenyl-3,4-Dihydroquinazolin-4-Ones as Potent and Selective Tankyrase Inhibitors.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		H1031 G1032 F1035 H1048 A1049 Y1050 Y1060 F1061 A1062 S1068 Y1071
Binding residue
(residue number reindexed from 1)		H80 G81 F84 H97 A98 Y99 Y109 F110 A111 S117 Y120
Annotation score1
Binding affinityMOAD: ic50=56nM
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:4buu, PDBe:4buu, PDBj:4buu
PDBsum4buu
PubMed24130191
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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