4x2a | pdb_00004x2a

Crystal structure of mouse glyoxalase I complexed with baicalein

spinqualitylabelsall models 4x2a, resolution 2.00Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 4x2a is a 2 chain structure with sequence from Mus musculus. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Ligands: 3WL, ZN Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function LGUL_MOUSE Catalyzes the conversion of hemimercaptal, formed from methylglyoxal and glutathione, to S-lactoylglutathione. Involved in the regulation of TNF-induced transcriptional activity of NF-kappa-B (By similarity). Publication Abstract from PubMed 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 microM) 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. In Vitro Inhibition of Glyoxalase capital I, Ukrainian by Flavonoids: New Insights from Crystallographic Analysis.,Zhang H, Zhai J, Zhang L, Li C, Zhao Y, Chen Y, Li Q, Hu XP Curr Top Med Chem. 2016;16(4):460-6. PMID:26268338 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See Also Glyoxalase 3D structures

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