Structure of PDB 4buw Chain A Binding Site BS02

Receptor Information

>4buw Chain A (length=208) Species: 9606 (Homo sapiens)

GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVC
NKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRV
TLGKSFLQFSAMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLI
TYQIMRPE

Ligand information

• Ligand ID: F33
• InChI: InChI=1S/C17H13N3O3/c21-16-13-3-1-2-4-14(13)18-15(19-16)11-5-7-12(8-6-11)20-9-10-23-17(20)22/h1-8H,9-10H2,(H,18,19,21)
• InChIKey: PIZDAXYCXABQQI-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)N4CCOC4=O
  ACDLabs 12.01: O=C3c4ccccc4N=C(c2ccc(N1C(=O)OCC1)cc2)N3
  CACTVS 3.385: O=C1NC(=Nc2ccccc12)c3ccc(cc3)N4CCOC4=O
• Formula: C17 H13 N3 O3
• Name: 2-[4-(2-OXO-1,3-OXAZOLIDIN-3-YL)PHENYL]-3,4-DIHYDROQUINAZOLIN-4-ONE
• ChEMBL: CHEMBL5270676
• ZINC: ZINC000040556047
• PDB chain: 4buw Chain A Residue 2167

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4buw Para-Substituted 2-Phenyl-3,4-Dihydroquinazolin-4-Ones as Potent and Selective Tankyrase Inhibitors.
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): H1031 G1032 F1035 A1049 Y1050 Y1060 A1062 S1068 Y1071
• Binding residue (residue number reindexed from 1): H80 G81 F84 A98 Y99 Y109 A111 S117 Y120
• Annotation score: 1
• Binding affinity: MOAD: ic50=15nM

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

External links

• PDB: RCSB:4buw, PDBe:4buw, PDBj:4buw
• PDBsum: 4buw
• PubMed: 24130191
• UniProt: Q9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)