5n0f: Difference between revisions
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The | ==The catalytic domain, BcGH76, of Bacillus circulans Aman6 in complex with 1,6-ManSIFG== | ||
<StructureSection load='5n0f' size='340' side='right' caption='[[5n0f]], [[Resolution|resolution]] 1.69Å' scene=''> | |||
== Structural highlights == | |||
<table><tr><td colspan='2'>[[5n0f]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5N0F OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5N0F FirstGlance]. <br> | |||
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=7K2:(2~{R},3~{S},4~{S},5~{S},6~{R})-2-[[(3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)piperidin-3-yl]methylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol'>7K2</scene></td></tr> | |||
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5n0f FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5n0f OCA], [http://pdbe.org/5n0f PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5n0f RCSB], [http://www.ebi.ac.uk/pdbsum/5n0f PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5n0f ProSAT]</span></td></tr> | |||
</table> | |||
<div style="background-color:#fffaf0;"> | |||
== Publication Abstract from PubMed == | |||
The non-hydrolyzable S-linked azasugars, 1,6-alpha-mannosylthio- and 1,6-alpha-mannobiosylthioisofagomine, were synthesized and shown to bind with high affinity to a family 76 endo-1,6-alpha-mannanase from Bacillus circulans. X-ray crystallography showed an atypical interaction of the isofagomine nitrogen with the catalytic acid/base. Molecular dynamics simulations reveal that the atypical binding results from sulfur perturbing the most stable form away from the nucleophile interaction preferred for the O-linked congener. | |||
An atypical interaction explains the high-affinity of a non-hydrolyzable S-linked 1,6-alpha-mannanase inhibitor.,Belz T, Jin Y, Coines J, Rovira C, Davies GJ, Williams SJ Chem Commun (Camb). 2017 Aug 25;53(66):9238-9241. doi: 10.1039/c7cc04977c. Epub, 2017 Aug 2. PMID:28766587<ref>PMID:28766587</ref> | |||
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |||
[[Category: | </div> | ||
<div class="pdbe-citations 5n0f" style="background-color:#fffaf0;"></div> | |||
== References == | |||
<references/> | |||
__TOC__ | |||
</StructureSection> | |||
[[Category: Davies, G]] | |||
[[Category: Jin, Y]] | |||
[[Category: Williams, S]] | |||
[[Category: Complex]] | |||
[[Category: Glycoside hydrolase]] | |||
[[Category: Hydrolase]] | |||
[[Category: Mannanase]] | |||
[[Category: S-linked polysaccharide]] | |||
Revision as of 06:05, 17 August 2017
The catalytic domain, BcGH76, of Bacillus circulans Aman6 in complex with 1,6-ManSIFG
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