4X2A

Crystal structure of mouse glyoxalase I complexed with baicalein

Summary for 4X2A

• Entry DOI: 10.2210/pdb4x2a/pdb
• Related: 2ZA0 4KYH 4KYK
• Descriptor: Lactoylglutathione lyase, ZINC ION, 5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one, ... (4 entities in total)
• Functional Keywords: lyase, lyase-lyase inhibitor complex, lyase/lyase inhibitor
• Biological source: Mus musculus (Mouse)
• Total number of polymer chains: 2
• Total formula weight: 42342.46

Authors

Zhang, H.,Zhai, J.,Zhang, L.,Li, C.,Zhao, Y.,Hu, X. (deposition date: 2014-11-26, release date: 2015-09-16, Last modification date: 2023-11-29)

Primary citation

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

Experimental method

X-RAY DIFFRACTION (2 Å)