2YDU

Crystal structure of YopH in complex with 3-(1,1-dioxido-3- oxoisothiazolidin-5-yl)benzaldeyde

2YDU の概要

• エントリーDOI: 10.2210/pdb2ydu/pdb
• 関連するPDBエントリー: 1QZ0 2Y2F
• 分子名称: OUTER PROTEIN H PHOSPHATASE, 3-[(2S)-1,1-DIOXIDO-4-OXOTETRAHYDROTHIOPHEN-2-YL]BENZALDEHYDE (3 entities in total)
• 機能のキーワード: hydrolase, antiplague drug design
• 由来する生物種: YERSINIA PESTIS
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 33792.14

構造登録者

Lountos, G.T.,Kim, S.E.,Bahta, M.,Ulrich, R.G.,Waugh, D.S.,Burke, T.R. (登録日: 2011-03-24, 公開日: 2011-11-02, 最終更新日: 2023-12-20)

主引用文献

Kim, S.E.,Bahta, M.,Lountos, G.T.,Ulrich, R.G.,Burke, T.R.,Waugh, D.S.
Isothiazolidinone (Izd) as a Phosphoryl Mimetic in Inhibitors of the Yersinia Pestis Protein Tyrosine Phosphatase Yoph.
Acta Crystallogr.,Sect.D, 67:639-, 2011

PubMed Abstract: Isothiazolidinone (IZD) heterocycles can act as effective components of protein tyrosine phosphatase (PTP) inhibitors by simultaneously replicating the binding interactions of both a phosphoryl group and a highly conserved water molecule, as exemplified by the structures of several PTP1B-inhibitor complexes. In the first unambiguous demonstration of IZD interactions with a PTP other than PTP1B, it is shown by X-ray crystallography that the IZD motif binds within the catalytic site of the Yersinia pestis PTP YopH by similarly displacing a highly conserved water molecule. It is also shown that IZD-based bidentate ligands can inhibit YopH in a nonpromiscuous fashion at low micromolar concentrations. Hence, the IZD moiety may represent a useful starting point for the development of YopH inhibitors.

PubMed: 21697602
DOI: 10.1107/S0907444911018610

実験手法

X-RAY DIFFRACTION (1.79 Å)