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[[Image:1e5j.gif|left|200px]]
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{{STRUCTURE_1e5j|  PDB=1e5j  |  SCENE=  }}
'''ENDOGLUCANASE CEL5A FROM BACILLUS AGARADHAERENS IN THE TETRAGONAL CRYSTAL FORM IN COMPLEX WITH METHYL-4II-S-ALPHA-CELLOBIOSYL-4II-THIO BETA-CELLOBIOSIDE'''


==ENDOGLUCANASE CEL5A FROM BACILLUS AGARADHAERENS IN THE TETRAGONAL CRYSTAL FORM IN COMPLEX WITH METHYL-4II-S-ALPHA-CELLOBIOSYL-4II-THIO-BETA-CELLOBIOSIDE==
<StructureSection load='1e5j' size='340' side='right'caption='[[1e5j]], [[Resolution|resolution]] 1.85&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[1e5j]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Salipaludibacillus_agaradhaerens Salipaludibacillus agaradhaerens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1E5J OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=1E5J FirstGlance]. <br>
</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.85&#8491;</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=GLC:ALPHA-D-GLUCOSE'>GLC</scene>, <scene name='pdbligand=MGL:O1-METHYL-GLUCOSE'>MGL</scene>, <scene name='pdbligand=SGC:4-DEOXY-4-THIO-BETA-D-GLUCOPYRANOSE'>SGC</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=1e5j FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1e5j OCA], [https://pdbe.org/1e5j PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=1e5j RCSB], [https://www.ebi.ac.uk/pdbsum/1e5j PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=1e5j ProSAT]</span></td></tr>
</table>
== Function ==
[https://www.uniprot.org/uniprot/GUN5_SALAG GUN5_SALAG]
== Evolutionary Conservation ==
[[Image:Consurf_key_small.gif|200px|right]]
Check<jmol>
  <jmolCheckbox>
    <scriptWhenChecked>; select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/e5/1e5j_consurf.spt"</scriptWhenChecked>
    <scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview01.spt</scriptWhenUnchecked>
    <text>to colour the structure by Evolutionary Conservation</text>
  </jmolCheckbox>
</jmol>, as determined by [http://consurfdb.tau.ac.il/ ConSurfDB]. You may read the [[Conservation%2C_Evolutionary|explanation]] of the method and the full data available from [http://bental.tau.ac.il/new_ConSurfDB/main_output.php?pdb_ID=1e5j ConSurf].
<div style="clear:both"></div>
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
A new class of inhibitors for beta-D-glycoside hydrolases, in which a single alpha-(1--&gt;4)-glycosidic bond is incorporated into an otherwise all-beta-(1--&gt;4)-linked oligosaccharide, is described. Such mixed beta/alpha-linkage cellooligosaccharides are not transition-state mimics, but instead are capable of utilising binding energy from numerous subsites, spanning either side of the catalytic centre, without the need for substrate distortion. This binding is significant; a mixed alpha/beta-D-tetrasaccharide acts competitively on a number of cellulases, displaying inhibition constants in the range of 40-300 microM. Using the Bacillus agaradhaerens enzyme Cel5A as a model system, one such mixed beta/alpha-cellooligosaccharide, methyl 4(II),4(III)-dithio-alpha-cellobiosyl-(1--&gt;4)-beta-cellobioside, displays a K(i) value of 100 microM, an inhibition at least 150 times better than is observed with an equivalent all-beta-linked compound. The three-dimensional structure of B. agaradhaerens Cel5A in complex with methyl 4(II),4(III)-dithio-alpha-cellobiosyl-(1--&gt;4)-beta-cellobioside has been determined at 1.8 A resolution. This confirms the expected mode of binding in which the ligand, with all four pyranosides in the (4)C(1) chair conformation, occupies the -3, -2 and +1 subsites whilst evading the catalytic (-1) subsite. Such "by-pass" compounds offer great scope for the development of a new class of beta-D-glycoside hydrolase inhibitors.


==Overview==
Mixed-linkage cellooligosaccharides: a new class of glycoside hydrolase inhibitors.,Fort S, Varrot A, Schulein M, Cottaz S, Driguez H, Davies GJ Chembiochem. 2001 May 4;2(5):319-25. PMID:11828460<ref>PMID:11828460</ref>
A new class of inhibitors for beta-D-glycoside hydrolases, in which a single alpha-(1--&gt;4)-glycosidic bond is incorporated into an otherwise all-beta-(1--&gt;4)-linked oligosaccharide, is described. Such mixed beta/alpha-linkage cellooligosaccharides are not transition-state mimics, but instead are capable of utilising binding energy from numerous subsites, spanning either side of the catalytic centre, without the need for substrate distortion. This binding is significant; a mixed alpha/beta-D-tetrasaccharide acts competitively on a number of cellulases, displaying inhibition constants in the range of 40-300 microM. Using the Bacillus agaradhaerens enzyme Cel5A as a model system, one such mixed beta/alpha-cellooligosaccharide, methyl 4(II),4(III)-dithio-alpha-cellobiosyl-(1--&gt;4)-beta-cellobioside, displays a K(i) value of 100 microM, an inhibition at least 150 times better than is observed with an equivalent all-beta-linked compound. The three-dimensional structure of B. agaradhaerens Cel5A in complex with methyl 4(II),4(III)-dithio-alpha-cellobiosyl-(1--&gt;4)-beta-cellobioside has been determined at 1.8 A resolution. This confirms the expected mode of binding in which the ligand, with all four pyranosides in the (4)C(1) chair conformation, occupies the -3, -2 and +1 subsites whilst evading the catalytic (-1) subsite. Such "by-pass" compounds offer great scope for the development of a new class of beta-D-glycoside hydrolase inhibitors.


==About this Structure==
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
1E5J is a [[Single protein]] structure of sequence from [http://en.wikipedia.org/wiki/Bacillus_agaradhaerens Bacillus agaradhaerens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1E5J OCA].
</div>
<div class="pdbe-citations 1e5j" style="background-color:#fffaf0;"></div>


==Reference==
==See Also==
Mixed-linkage cellooligosaccharides: a new class of glycoside hydrolase inhibitors., Fort S, Varrot A, Schulein M, Cottaz S, Driguez H, Davies GJ, Chembiochem. 2001 May 4;2(5):319-25. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/11828460 11828460]
*[[Glucanase 3D structures|Glucanase 3D structures]]
[[Category: Bacillus agaradhaerens]]
== References ==
[[Category: Cellulase]]
<references/>
[[Category: Single protein]]
__TOC__
[[Category: Cottaz, S.]]
</StructureSection>
[[Category: Davies, G J.]]
[[Category: Large Structures]]
[[Category: Driguez, H.]]
[[Category: Salipaludibacillus agaradhaerens]]
[[Category: Fort, S.]]
[[Category: Cottaz S]]
[[Category: Schulein, M.]]
[[Category: Davies GJ]]
[[Category: Varrot, A.]]
[[Category: Driguez H]]
[[Category: Cellulose degradation]]
[[Category: Fort S]]
[[Category: Endoglucanase]]
[[Category: Schulein M]]
[[Category: Glycoshydrolase family 5]]
[[Category: Varrot A]]
[[Category: Hydrolase]]
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Fri May  2 14:41:26 2008''

Latest revision as of 08:46, 9 May 2024

ENDOGLUCANASE CEL5A FROM BACILLUS AGARADHAERENS IN THE TETRAGONAL CRYSTAL FORM IN COMPLEX WITH METHYL-4II-S-ALPHA-CELLOBIOSYL-4II-THIO-BETA-CELLOBIOSIDE

1e5j, resolution 1.85Å

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