Structure of PDB 5nwd Chain A Binding Site BS01

Receptor Information
>5nwd 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 ID9C8
InChIInChI=1S/C18H19N3O/c1-3-21(4-2)14-11-9-13(10-12-14)17-19-16-8-6-5-7-15(16)18(22)20-17/h5-12H,3-4H2,1-2H3,(H,19,20,22)
InChIKeyAGDCTQRHSRXCCI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.6		CCN(CC)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2
FormulaC18 H19 N3 O
Name2-[4-(diethylamino)phenyl]-3~{H}-quinazolin-4-one
ChEMBL
DrugBank
ZINC
PDB chain5nwd Chain A Residue 1201 [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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PDB5nwd 2-Phenylquinazolinones as dual-activity tankyrase-kinase inhibitors.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		H1031 G1032 F1035 H1048 Y1050 Y1060 A1062 S1068 Y1071
Binding residue
(residue number reindexed from 1)		H80 G81 F84 H97 Y99 Y109 A111 S117 Y120
Annotation score1
Binding affinityMOAD: ic50=10nM
PDBbind-CN: -logKd/Ki=8.00,IC50=10nM
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:5nwd, PDBe:5nwd, PDBj:5nwd
PDBsum5nwd
PubMed29374194
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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