Structure of PDB 4but Chain A Binding Site BS02

Receptor Information
>4but Chain A (length=208) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVC
NKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRV
TLGKSFLQFSAMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLI
TYQIMRPE
Ligand information
Ligand ID31F
InChIInChI=1S/C14H11N3O3S/c15-21(19,20)10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8H,(H2,15,19,20)(H,16,17,18)
InChIKeyOMUIDCNIRWVPSK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(N)c3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3
CACTVS 3.385N[S](=O)(=O)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2
OpenEye OEToolkits 1.9.2c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)S(=O)(=O)N
FormulaC14 H11 N3 O3 S
Name4-(4-oxidanylidene-3H-quinazolin-2-yl)benzenesulfonamide
ChEMBLCHEMBL5277753
DrugBank
ZINCZINC000044978322
PDB chain4but Chain A Residue 3165 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4but Para-Substituted 2-Phenyl-3,4-Dihydroquinazolin-4-Ones as Potent and Selective Tankyrase Inhibitors.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H1031 G1032 F1035 Y1050 Y1060 S1068 Y1071
Binding residue
(residue number reindexed from 1)		H80 G81 F84 Y99 Y109 S117 Y120
Annotation score1
Binding affinityMOAD: 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:4but, PDBe:4but, PDBj:4but
PDBsum4but
PubMed24130191
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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