6hmg

Structure of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with alpha-Glc-1,3-(1,2-anhydro-carba-glucosamine)

spinqualitylabelsall models 6hmg, resolution 1.27Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 6hmg is a 1 chain structure with sequence from Bacteroides xylanisolvens XB1A. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: X-ray diffraction, Resolution 1.27Å Ligands: ACT, GDQ, GLC Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function D6D1V7_9BACE Publication Abstract from PubMed Understanding the enzyme reaction mechanism can lead to the design of enzyme inhibitors. A Claisen rearrangement was used to allow conversion of an alpha-1,4-disaccharide into an alpha-1,3-linked glycosyl carbasugar to target the endo-alpha-mannosidase from the GH99 glycosidase family, which, unusually, is believed to act through a 1,2-anhydrosugar "epoxide" intermediate. Using NMR and X-ray crystallography, it is shown that glucosyl carbasugar alpha-aziridines can act as reasonably potent endo-alpha-mannosidase inhibitors, likely by virtue of their shape mimicry and the interactions of the aziridine nitrogen with the conserved catalytic acid/base of the enzyme active site. From 1,4-Disaccharide to 1,3-Glycosyl Carbasugar: Synthesis of a Bespoke Inhibitor of Family GH99 Endo-alpha-mannosidase.,Lu D, Zhu S, Sobala LF, Bernardo-Seisdedos G, Millet O, Zhang Y, Jimenez-Barbero J, Davies GJ, Sollogoub M Org Lett. 2018 Nov 14. doi: 10.1021/acs.orglett.8b03260. PMID:30427198 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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