Structure of PDB 5owt Chain B Binding Site BS01

Receptor Information

>5owt Chain B (length=208) Species: 9606 (Homo sapiens)

GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVC
NKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRV
TLGKSFLQFSAMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLI
TYQIMRPE

Ligand information

• Ligand ID: F37
• InChI: InChI=1S/C18H14N4O3/c1-18(16(24)21-17(25)22-18)11-8-6-10(7-9-11)14-19-13-5-3-2-4-12(13)15(23)20-14/h2-9H,1H3,(H,19,20,23)(H2,21,22,24,25)/t18-/m0/s1
• InChIKey: SBPOIJPCJCMVPV-SFHVURJKSA-N
• SMILES:
  ACDLabs 12.01: O=C1c4ccccc4N=C(N1)c2ccc(cc2)C3(C(=O)NC(=O)N3)C
  CACTVS 3.385: C[C@]1(NC(=O)NC1=O)c2ccc(cc2)C3=Nc4ccccc4C(=O)N3
  OpenEye OEToolkits 1.9.2: CC1(C(=O)NC(=O)N1)c2ccc(cc2)C3=Nc4ccccc4C(=O)N3
  CACTVS 3.385: C[C]1(NC(=O)NC1=O)c2ccc(cc2)C3=Nc4ccccc4C(=O)N3
  OpenEye OEToolkits 1.9.2: C[C@@]1(C(=O)NC(=O)N1)c2ccc(cc2)C3=Nc4ccccc4C(=O)N3
• Formula: C18 H14 N4 O3
• Name: (5S)-5-methyl-5-[4-(4-oxidanylidene-3H-quinazolin-2-yl)phenyl]imidazolidine-2,4-dione
• ZINC: ZINC000053845960
• PDB chain: 5owt Chain B Residue 1203

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5owt 2-Phenylquinazolinones as dual-activity tankyrase-kinase inhibitors.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): H1031 G1032 F1035 H1048 A1049 Y1050 Y1060 A1062 S1068 Y1071
• Binding residue (residue number reindexed from 1): H80 G81 F84 H97 A98 Y99 Y109 A111 S117 Y120
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=8.17,IC50=6.7nM

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:5owt, PDBe:5owt, PDBj:5owt
• PDBsum: 5owt
• PubMed: 29374194
• UniProt: Q9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)