4X2A

Crystal structure of mouse glyoxalase I complexed with baicalein

4X2A の概要

• エントリーDOI: 10.2210/pdb4x2a/pdb
• 関連するPDBエントリー: 2ZA0 4KYH 4KYK
• 分子名称: Lactoylglutathione lyase, ZINC ION, 5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one, ... (4 entities in total)
• 機能のキーワード: lyase, lyase-lyase inhibitor complex, lyase/lyase inhibitor
• 由来する生物種: Mus musculus (Mouse)
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 42342.46

構造登録者

Zhang, H.,Zhai, J.,Zhang, L.,Li, C.,Zhao, Y.,Hu, X. (登録日: 2014-11-26, 公開日: 2015-09-16, 最終更新日: 2023-11-29)

主引用文献

Zhang, H.,Zhai, J.,Zhang, L.,Li, C.,Zhao, Y.,Chen, Y.,Li, Q.,Hu, X.P.
In Vitro Inhibition of Glyoxalase І by Flavonoids: New Insights from Crystallographic Analysis.
Curr Top Med Chem, 16:460-466, 2016

PubMed Abstract: The antitumor pharmacological property of flavonoids is correlated with inhibition towards glyoxalase I (GLOI), a critical zinc-enzyme in the methylglyoxal detoxification pathway. In this study, 16 flavonoids were examined, and only baicalein (Ki of 0.183 µM) is identified as a potent in vitro GLOI inhibitor. X-ray crystallographic analysis reveals that baicalein chelates with the catalytic Zn(2+) via its characteristic C6/C7 hydroxyl groups. The coordination ability of flavonoids, and therefore their ability to inhibit GLOI, is determined by the Zn(2+) coordination geometry, the rigid skeleton of flavonoids and the geometry of the hydrophobic cavity of the GLOI active site. This structural basis could be useful in predicting GLOI inhibition of other natural polyphenols.

PubMed: 26268338
DOI: 10.2174/1568026615666150813150944

実験手法

X-RAY DIFFRACTION (2 Å)