5ost | pdb_00005ost

Beta-glucosidase from Thermoanaerobacterium xylolyticum GH116 in complex with Gluco-1H-imidazole

spinqualitylabelsall models 5ost, resolution 2.10Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 5ost is a 1 chain structure. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Ligands: AEZ, CA, CL, EDO Activity: Glucosylceramidase, with EC number 3.2.1.45 Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Publication Abstract from PubMed Gluco-azoles competitively inhibit glucosidases by transition-state mimicry and their ability to interact with catalytic acid residues in glucosidase active sites. We noted that no azole-type inhibitors described, to date, possess a protic nitrogen characteristic for 1 H-imidazoles. Here, we present gluco-1 H-imidazole, a gluco-azole bearing a 1 H-imidazole fused to a glucopyranose-configured cyclitol core, and three close analogues as new glucosidase inhibitors. All compounds inhibit human retaining beta-glucosidase, GBA1, with the most potent ones inhibiting this enzyme (deficient in Gaucher disease) on a par with glucoimidazole. None inhibit glucosylceramide synthase, cytosolic beta-glucosidase GBA2 or alpha-glucosidase GAA. Structural, physical and computational studies provide first insights into the binding mode of this conceptually new class of retaining beta-glucosidase inhibitors. Gluco-1 H-imidazole: A New Class of Azole-Type beta-Glucosidase Inhibitor.,Schroder SP, Wu L, Artola M, Hansen T, Offen WA, Ferraz MJ, Li KY, Aerts JMFG, van der Marel GA, Codee JDC, Davies GJ, Overkleeft HS J Am Chem Soc. 2018 Apr 4. doi: 10.1021/jacs.8b02399. PMID:29601200 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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