Structure of PDB 5nt4 Chain B Binding Site BS02

Receptor Information
>5nt4 Chain B (length=162) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVC
NKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRV
TLGKSFLQFSAM
Ligand information
Ligand ID97Z
InChIInChI=1S/C18H17N3O2/c22-18-15-3-1-2-4-16(15)19-17(20-18)13-5-7-14(8-6-13)21-9-11-23-12-10-21/h1-8H,9-12H2,(H,19,20,22)
InChIKeyPMAAMDFJMLGNBG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C1NC(=Nc2ccccc12)c3ccc(cc3)N4CCOCC4
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)N4CCOCC4
FormulaC18 H17 N3 O2
Name2-[4-morpholin-4-yl]-3,4-dihydroquinazolin-4-one
ChEMBL
DrugBank
ZINC
PDB chain5nt4 Chain B 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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PDB5nt4 2-Phenylquinazolinones as dual-activity tankyrase-kinase inhibitors.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H1031 G1032 S1033 F1035 H1048 Y1050 Y1060 A1062 K1067 S1068 Y1071
Binding residue
(residue number reindexed from 1)		H80 G81 S82 F84 H97 Y99 Y109 A111 K116 S117 Y120
Annotation score1
Binding affinityMOAD: ic50=17nM
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:5nt4, PDBe:5nt4, PDBj:5nt4
PDBsum5nt4
PubMed29374194
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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