Structure of PDB 5nut Chain A Binding Site BS02

Receptor Information
>5nut Chain A (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 ID9A8
InChIInChI=1S/C17H16N2O2/c1-11(2)21-13-9-7-12(8-10-13)16-18-15-6-4-3-5-14(15)17(20)19-16/h3-11H,1-2H3,(H,18,19,20)
InChIKeyCOESBKQDPONYFC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.6		CC(C)Oc1ccc(cc1)C2=Nc3ccccc3C(=O)N2
FormulaC17 H16 N2 O2
Name2-(4-propan-2-yloxyphenyl)-3~{H}-quinazolin-4-one
ChEMBL
DrugBank
ZINC
PDB chain5nut Chain A Residue 1204 [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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PDB5nut 2-Phenylquinazolinones as dual-activity tankyrase-kinase inhibitors.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		H1031 G1032 P1034 Y1050 Y1060 K1067 S1068 Y1071 I1075
Binding residue
(residue number reindexed from 1)		H80 G81 P83 Y99 Y109 K116 S117 Y120 I124
Annotation score1
Binding affinityMOAD: ic50=12nM
PDBbind-CN: -logKd/Ki=7.92,IC50=12nM
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:5nut, PDBe:5nut, PDBj:5nut
PDBsum5nut
PubMed29374194
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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