Structure of PDB 4uhg Chain B Binding Site BS02

Receptor Information

>4uhg Chain B (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 ID

SZ5

InChI

InChI=1S/C15H12N2O/c1-10-6-8-11(9-7-10)14-16-13-5-3-2-4-12(13)15(18)17-14/h2-9H,1H3,(H,16,17,18)

InChIKey

UTEHUKGJDLVHIH-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 1.7.6	Cc1ccc(cc1)C2=Nc3ccccc3C(=O)N2

Formula

C15 H12 N2 O

Name

2-(4-METHYLPHENYL)-3,4-DIHYDROQUINAZOLIN-4-ONE

PDB chain

4uhg Chain B Residue 2165 [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	4uhg Structure-Activity Relationships of 2-Arylquinazolin-4-Ones as Highly Selective and Potent Inhibitors of the Tankyrases.
Resolution	1.7 Å
Binding residue (original residue number in PDB)	H1031 G1032 Y1050 Y1060 K1067 S1068 Y1071
Binding residue (residue number reindexed from 1)	H80 G81 Y99 Y109 K116 S117 Y120
Annotation score	1
Binding affinity	MOAD: ic50=540nM BindingDB: IC50=540nM

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

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