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5oa2

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Revision as of 12:19, 26 August 2020

Crystal structure of ScGas2 in complex with compound 8

Structural highlights

5oa2 is a 3 chain structure with sequence from Baker's yeast. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance.
Ligands:	, , ,
Gene:	GAS2, YLR343W, L8300.5 (Baker's yeast)
Resources:	FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT

Function

[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.^[1] ^[2]

Publication Abstract from PubMed

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.

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^[3]

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

References

↑ Ragni E, Coluccio A, Rolli E, Rodriguez-Pena JM, Colasante G, Arroyo J, Neiman AM, Popolo L. GAS2 and GAS4, a pair of developmentally regulated genes required for spore wall assembly in Saccharomyces cerevisiae. Eukaryot Cell. 2007 Feb;6(2):302-16. Epub 2006 Dec 22. PMID:17189486 doi:http://dx.doi.org/EC.00321-06
↑ Ragni E, Fontaine T, Gissi C, Latge JP, Popolo L. The Gas family of proteins of Saccharomyces cerevisiae: characterization and evolutionary analysis. Yeast. 2007 Apr;24(4):297-308. PMID:17397106 doi:http://dx.doi.org/10.1002/yea.1473
↑ 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. Inhibitors against Fungal Cell Wall Remodeling Enzymes. ChemMedChem. 2018 Jan 22;13(2):128-132. doi: 10.1002/cmdc.201700720. Epub 2017, Dec 12. PMID:29164827 doi:http://dx.doi.org/10.1002/cmdc.201700720

1 Structural highlights
2 Function
3 Publication Abstract from PubMed
4 References

Proteopedia Page Contributors and Editors (what is this?)

OCA

Retrieved from "http://52.214.119.220/wiki/index.php/5oa2"

@@ Line 1: / Line 1: @@
 ==Crystal structure of ScGas2 in complex with compound 8==
-<StructureSection load='5oa2' size='340' side='right' caption='[[5oa2]], [[Resolution|resolution]] 2.15&Aring;' scene=''>
+<StructureSection load='5oa2' size='340' side='right'caption='[[5oa2]], [[Resolution|resolution]] 2.15&Aring;' scene=''>
 == Structural highlights ==
-<table><tr><td colspan='2'>[[5oa2]] is a 3 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5OA2 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5OA2 FirstGlance]. <br>
+<table><tr><td colspan='2'>[[5oa2]] is a 3 chain structure with sequence from [http://en.wikipedia.org/wiki/Baker's_yeast Baker's yeast]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5OA2 OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=5OA2 FirstGlance]. <br>
-</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=9PW:[4-[[1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]-1,2,3-triazol-4-yl]methoxymethyl]phenyl]-oxidanyl-oxidanylidene-azanium'>9PW</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>
+</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=9PW:[4-[[1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]-1,2,3-triazol-4-yl]methoxymethyl]phenyl]-oxidanyl-oxidanylidene-azanium'>9PW</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>
-<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=5oa2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5oa2 OCA], [http://pdbe.org/5oa2 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5oa2 RCSB], [http://www.ebi.ac.uk/pdbsum/5oa2 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5oa2 ProSAT]</span></td></tr>
+<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">GAS2, YLR343W, L8300.5 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=559292 Baker's yeast])</td></tr>
+<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://proteopedia.org/fgij/fg.htm?mol=5oa2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5oa2 OCA], [http://pdbe.org/5oa2 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5oa2 RCSB], [http://www.ebi.ac.uk/pdbsum/5oa2 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5oa2 ProSAT]</span></td></tr>
 </table>
 == Function ==
@@ Line 22: / Line 23: @@
 __TOC__
 </StructureSection>
+[[Category: Baker's yeast]]
+[[Category: Large Structures]]
 [[Category: Aalten, D Van]]
 [[Category: Castro-Lopez, J]]

5oa2

From Proteopedia

Revision as of 12:19, 26 August 2020

Crystal structure of ScGas2 in complex with compound 8

Structural highlights

Function

Publication Abstract from PubMed

References

Contents

Proteopedia Page Contributors and Editors (what is this?)

Views

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