5o9r

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'''Unreleased structure'''
 
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The entry 5o9r is ON HOLD until Paper Publication
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==Crystal structure of ScGas2 in complex with compound 9==
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<StructureSection load='5o9r' size='340' side='right'caption='[[5o9r]], [[Resolution|resolution]] 1.70&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[5o9r]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Saccharomyces_cerevisiae_S288C Saccharomyces cerevisiae S288C]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5O9R OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5O9R 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]] 1.7&#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=9PK:(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(thiophen-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol'>9PK</scene>, <scene name='pdbligand=BGC:BETA-D-GLUCOSE'>BGC</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</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=5o9r FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5o9r OCA], [https://pdbe.org/5o9r PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5o9r RCSB], [https://www.ebi.ac.uk/pdbsum/5o9r PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5o9r ProSAT]</span></td></tr>
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</table>
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== Function ==
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[https://www.uniprot.org/uniprot/GAS2_YEAST GAS2_YEAST] Splits internally a 1,3-beta-glucan molecule and transfers the newly generated reducing end (the donor) to the non-reducing end of another 1,3-beta-glucan molecule (the acceptor) forming a 1,3-beta linkage, resulting in the elongation of 1,3-beta-glucan chains in the cell wall. Involved in spore wall assembly.<ref>PMID:17189486</ref> <ref>PMID:17397106</ref>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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Fungal beta-1,3-glucan glucanosyltransferases are glucan-remodeling enzymes that play important roles in cell wall integrity, and are essential for the viability of pathogenic fungi and yeasts. As such, they are considered possible drug targets, although inhibitors of this class of enzymes have not yet been reported. Herein we report a multidisciplinary approach based on a structure-guided design using a highly conserved transglycosylase from Sacharomyces cerevisiae, that leads to carbohydrate derivatives with high affinity for Aspergillus fumigatus Gel4. We demonstrate by X-ray crystallography that the compounds bind in the active site of Gas2/Gel4 and interact with the catalytic machinery. The topological analysis of noncovalent interactions demonstrates that the combination of a triazole with positively charged aromatic moieties are important for optimal interactions with Gas2/Gel4 through unusual pyridinium cation-pi and face-to-face pi-pi interactions. The lead compound is capable of inhibiting AfGel4 with an IC50 value of 42 mum.
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Authors: Delso, I., Valero-Gonzalez, J., Gomollon-Bel, F., Castro-Lopez, J., Fang, W., Navratilova, I., Van Aalten, D., Tejero, T., Merino, P., Hurtado-Guerrero, R.
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Inhibitors against Fungal Cell Wall Remodeling Enzymes.,Delso I, Valero-Gonzalez J, Gomollon-Bel F, Castro-Lopez J, Fang W, Navratilova I, van Aalten DMF, Tejero T, Merino P, Hurtado-Guerrero R ChemMedChem. 2018 Jan 22;13(2):128-132. doi: 10.1002/cmdc.201700720. Epub 2017, Dec 12. PMID:29164827<ref>PMID:29164827</ref>
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Description: Crystal structure of ScGas2 in complex with compound 9
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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[[Category: Unreleased Structures]]
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</div>
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[[Category: Delso, I]]
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<div class="pdbe-citations 5o9r" style="background-color:#fffaf0;"></div>
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[[Category: Fang, W]]
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== References ==
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[[Category: Tejero, T]]
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<references/>
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[[Category: Castro-Lopez, J]]
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__TOC__
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[[Category: Valero-Gonzalez, J]]
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</StructureSection>
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[[Category: Van Aalten, D]]
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[[Category: Large Structures]]
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[[Category: Hurtado-Guerrero, R]]
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[[Category: Saccharomyces cerevisiae S288C]]
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[[Category: Merino, P]]
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[[Category: Castro-Lopez J]]
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[[Category: Navratilova, I]]
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[[Category: Delso I]]
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[[Category: Gomollon-Bel, F]]
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[[Category: Fang W]]
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[[Category: Gomollon-Bel F]]
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[[Category: Hurtado-Guerrero R]]
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[[Category: Merino P]]
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[[Category: Navratilova I]]
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[[Category: Tejero T]]
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[[Category: Valero-Gonzalez J]]
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[[Category: Van Aalten D]]

Current revision

Crystal structure of ScGas2 in complex with compound 9

PDB ID 5o9r

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