4ax6

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'''Unreleased structure'''
 
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The entry 4ax6 is ON HOLD until Paper Publication
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==HYPOCREA JECORINA CEL6A D221A MUTANT SOAKED WITH 6-CHLORO-4- PHENYLUMBELLIFERYL-BETA-CELLOBIOSIDE==
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<StructureSection load='4ax6' size='340' side='right'caption='[[4ax6]], [[Resolution|resolution]] 2.30&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[4ax6]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Trichoderma_reesei Trichoderma reesei]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4AX6 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4AX6 FirstGlance]. <br>
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</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.3&#8491;</td></tr>
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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=BGC:BETA-D-GLUCOSE'>BGC</scene>, <scene name='pdbligand=MAN:ALPHA-D-MANNOSE'>MAN</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</scene>, <scene name='pdbligand=PRD_900005:beta-cellobiose'>PRD_900005</scene>, <scene name='pdbligand=UWU:6-CHLORANYL-7-OXIDANYL-4-PHENYL-CHROMEN-2-ONE'>UWU</scene></td></tr>
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=4ax6 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4ax6 OCA], [https://pdbe.org/4ax6 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4ax6 RCSB], [https://www.ebi.ac.uk/pdbsum/4ax6 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4ax6 ProSAT]</span></td></tr>
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</table>
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== Function ==
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[https://www.uniprot.org/uniprot/GUX2_HYPJE GUX2_HYPJE] The biological conversion of cellulose to glucose generally requires three types of hydrolytic enzymes: (1) Endoglucanases which cut internal beta-1,4-glucosidic bonds; (2) Exocellobiohydrolases that cut the dissaccharide cellobiose from the non-reducing end of the cellulose polymer chain; (3) Beta-1,4-glucosidases which hydrolyze the cellobiose and other short cello-oligosaccharides to glucose.
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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Methylumbelliferyl-beta-cellobioside (MUF-G2) is a convenient fluorogenic substrate for certain beta-glycoside hydrolases (GH). However, hydrolysis of the aglycone is poor with GH family 6 enzymes (GH6), despite strong binding. Prediction of the orientation of the aglycone of MUF-G2 in the +1 subsite of Hypocrea jecorina Cel6A by automated docking suggested umbelliferyl modifications at C4 and C6 for improved recognition. Four modified umbelliferyl-beta-cellobiosides [6-chloro-4-methyl- (ClMUF); 6-chloro-4-trifluoromethyl- (ClF3MUF); 4-phenyl- (PhUF); 6-chloro-4-phenyl- (ClPhUF)] were synthesized and tested with GH6, GH7, GH9, GH5 and GH45 cellulases. Indeed the rate of aglycone release by H. jecorina Cel6A was 10-150 times higher than with MUF-G2, although it was still three orders of magnitude lower than with H. jecorina Cel7B. The 4-phenyl substitution drastically reduced the fluorescence intensity of the free aglycone, while ClMUF-G2 could be used for determination of k(cat) and K(M) for H. jecorina Cel6A and Thermobifida fusca Cel6A. Crystal structures of H. jecorina Cel6A D221A mutant soaked with the MUF-, ClMUF- and ClPhUF-beta-cellobioside substrates show that the modifications turned the umbelliferyl group 'upside down', with the glycosidic bond better positioned for protonation than with MUF-G2. DATABASE: Structural data have been submitted to the Protein Data Bank under accession numbers pdb 4AU0, 4AX7, 4AX6 STRUCTURED DIGITAL ABSTRACT: * http://mint.bio.uniroma2.it/mint/search/interaction.do?interactionAc=MINT-7260296 * Cel6A and Cel6A bind by x-ray crystallography (View Interaction: 1, 2).
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Authors: Wu, M., Nerinckx, W., Piens, K., Ishida, T., Hansson, H., Stahlberg, J., Sandgren, M.
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Rational design, synthesis, evaluation and enzyme-substrate structures of improved fluorogenic substrates for family 6 glycoside hydrolases.,Wu M, Nerinckx W, Piens K, Ishida T, Hansson H, Sandgren M, Stahlberg J FEBS J. 2013 Jan;280(1):184-98. doi: 10.1111/febs.12060. Epub 2012 Dec 7. PMID:23137336<ref>PMID:23137336</ref>
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Description: HYPOCREA JECORINA CEL6A D221A MUTANT SOAKED WITH 6-CHLORO-4-PHENYLUMBELLIFERYL-BETA-CELLOBIOSIDE
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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</div>
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<div class="pdbe-citations 4ax6" style="background-color:#fffaf0;"></div>
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==See Also==
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*[[Cellobiohydrolase 3D structures|Cellobiohydrolase 3D structures]]
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== References ==
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<references/>
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__TOC__
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</StructureSection>
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[[Category: Large Structures]]
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[[Category: Trichoderma reesei]]
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[[Category: Hansson H]]
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[[Category: Ishida T]]
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[[Category: Nerinckx W]]
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[[Category: Piens K]]
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[[Category: Sandgren M]]
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[[Category: Stahlberg J]]
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[[Category: Wu M]]

Current revision

HYPOCREA JECORINA CEL6A D221A MUTANT SOAKED WITH 6-CHLORO-4- PHENYLUMBELLIFERYL-BETA-CELLOBIOSIDE

PDB ID 4ax6

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