Structure of PDB 4ui8 Chain A Binding Site BS02

Receptor Information

>4ui8 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 ID

IY5

InChI

InChI=1S/C15H9F3N2O2/c16-15(17,18)9-6-4-8(5-7-9)13-19-12-10(14(22)20-13)2-1-3-11(12)21/h1-7,21H,(H,19,20,22)

InChIKey

ZZCRCAHSCCNAPB-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc2c(c(c1)O)N=C(NC2=O)c3ccc(cc3)C(F)(F)F
CACTVS 3.385	Oc1cccc2C(=O)NC(=Nc12)c3ccc(cc3)C(F)(F)F

Formula

C15 H9 F3 N2 O2

Name

8-HYDROXY-2-[4-(TRIFLUOROMETHYL)PHENYL]-3,4-DIHYDROQUINAZOLIN-4-ONE

PDB chain

4ui8 Chain A Residue 2115 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4ui8 Structure-Activity Relationships of 2-Arylquinazolin-4-Ones as Highly Selective and Potent Inhibitors of the Tankyrases.
Resolution	2.05 Å
Binding residue (original residue number in PDB)	H1031 G1032 P1034 F1035 Y1050 Y1060 A1062 S1068 Y1071 I1075
Binding residue (residue number reindexed from 1)	H80 G81 P83 F84 Y99 Y109 A111 S117 Y120 I124
Annotation score	1
Binding affinity	MOAD: ic50=25nM

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

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Molecular Function

External links

PDB	RCSB:4ui8, PDBe:4ui8, PDBj:4ui8
PDBsum	4ui8
PubMed	27163581
UniProt	Q9H2K2\|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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