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==Structure of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with alpha-Glc-1,3-(1,2-anhydro-carba-glucosamine)== | ==Structure of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with alpha-Glc-1,3-(1,2-anhydro-carba-glucosamine)== | ||
<StructureSection load='6hmg' size='340' side='right' caption='[[6hmg]], [[Resolution|resolution]] 1.27Å' scene=''> | <StructureSection load='6hmg' size='340' side='right'caption='[[6hmg]], [[Resolution|resolution]] 1.27Å' scene=''> | ||
== Structural highlights == | == Structural highlights == | ||
<table><tr><td colspan='2'>[[6hmg]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6HMG OCA]. For a <b>guided tour on the structure components</b> use [ | <table><tr><td colspan='2'>[[6hmg]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Bacteroides_xylanisolvens_XB1A Bacteroides xylanisolvens XB1A]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6HMG OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6HMG FirstGlance]. <br> | ||
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=ACT:ACETATE+ION'>ACT</scene>, <scene name='pdbligand=GDQ:(1~{S},2~{R},3~{R},4~{R},6~{S})-4-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3-diol'>GDQ</scene>, <scene name='pdbligand=GLC:ALPHA-D-GLUCOSE'>GLC</scene></td></tr> | </td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.27Å</td></tr> | ||
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[ | <tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=ACT:ACETATE+ION'>ACT</scene>, <scene name='pdbligand=GDQ:(1~{S},2~{R},3~{R},4~{R},6~{S})-4-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3-diol'>GDQ</scene>, <scene name='pdbligand=GLC:ALPHA-D-GLUCOSE'>GLC</scene></td></tr> | ||
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=6hmg FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6hmg OCA], [https://pdbe.org/6hmg PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6hmg RCSB], [https://www.ebi.ac.uk/pdbsum/6hmg PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6hmg ProSAT]</span></td></tr> | |||
</table> | </table> | ||
== Function == | |||
[https://www.uniprot.org/uniprot/D6D1V7_9BACE D6D1V7_9BACE] | |||
<div style="background-color:#fffaf0;"> | |||
== 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<ref>PMID:30427198</ref> | |||
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |||
</div> | |||
<div class="pdbe-citations 6hmg" style="background-color:#fffaf0;"></div> | |||
== References == | |||
<references/> | |||
__TOC__ | __TOC__ | ||
</StructureSection> | </StructureSection> | ||
[[Category: Bernardo-Seisdedos | [[Category: Bacteroides xylanisolvens XB1A]] | ||
[[Category: Davies | [[Category: Large Structures]] | ||
[[Category: Jimenez-Barbero | [[Category: Bernardo-Seisdedos G]] | ||
[[Category: Lu | [[Category: Davies GJ]] | ||
[[Category: Millet | [[Category: Jimenez-Barbero J]] | ||
[[Category: Sobala | [[Category: Lu D]] | ||
[[Category: Sollogoub | [[Category: Millet O]] | ||
[[Category: Zhang | [[Category: Sobala LF]] | ||
[[Category: Zhu | [[Category: Sollogoub M]] | ||
[[Category: Zhang Y]] | |||
[[Category: Zhu S]] | |||