Structure of PDB 5nt0 Chain A Binding Site BS02

Receptor Information
>5nt0 Chain A (length=161) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVC
NKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRV
TLGKSFLQFSA
Ligand information
Ligand ID97H
InChIInChI=1S/C14H11N3O/c15-10-5-3-4-9(8-10)13-16-12-7-2-1-6-11(12)14(18)17-13/h1-8H,15H2,(H,16,17,18)
InChIKeyXFJCGKHZUPJWNT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)NC(=N2)c3cccc(c3)N
CACTVS 3.385Nc1cccc(c1)C2=Nc3ccccc3C(=O)N2
FormulaC14 H11 N3 O
Name2-(3-aminophenyl)-3~{H}-quinazolin-4-one
ChEMBL
DrugBank
ZINC
PDB chain5nt0 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5nt0 2-Phenylquinazolinones as dual-activity tankyrase-kinase inhibitors.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		H1031 G1032 S1033 Y1050 Y1060 A1062 S1068 Y1071 I1075
Binding residue
(residue number reindexed from 1)		H80 G81 S82 Y99 Y109 A111 S117 Y120 I124
Annotation score1
Binding affinityMOAD: ic50=280nM
PDBbind-CN: -logKd/Ki=6.55,IC50=280nM
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:5nt0, PDBe:5nt0, PDBj:5nt0
PDBsum5nt0
PubMed29374194
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

[Back to BioLiP]