Structure of PDB 5aku Chain A Binding Site BS01

Receptor Information
>5aku 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 ID29F
InChIInChI=1S/C18H18N2O/c1-18(2,3)13-10-8-12(9-11-13)16-19-15-7-5-4-6-14(15)17(21)20-16/h4-11H,1-3H3,(H,19,20,21)
InChIKeyQTABKBZRAZXDQK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C2c3ccccc3N=C(c1ccc(cc1)C(C)(C)C)N2
CACTVS 3.370
OpenEye OEToolkits 1.7.6		CC(C)(C)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2
FormulaC18 H18 N2 O
Name2-(4-tert-butylphenyl)-1,4-dihydroquinazolin-4-one
ChEMBLCHEMBL4290134
DrugBank
ZINCZINC000018167343
PDB chain5aku Chain A Residue 2164 [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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PDB5aku Discovery of Potent and Selective Nonplanar Tankyrase Inhibiting Nicotinamide Mimics.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H1031 G1032 F1035 Y1050 Y1060 F1061 A1062 S1068 Y1071
Binding residue
(residue number reindexed from 1)		H80 G81 F84 Y99 Y109 F110 A111 S117 Y120
Annotation score1
Binding affinityMOAD: ic50=150nM
PDBbind-CN: -logKd/Ki=6.82,IC50=150nM
BindingDB: IC50=8.7nM,EC50=1500nM
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:5aku, PDBe:5aku, PDBj:5aku
PDBsum5aku
PubMed26183543
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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