8eqx - Revision history

OCA at 10:23, 25 October 2023

OCA — Wed, 25 Oct 2023 10:23:23 GMT

←Older revision		Revision as of 10:23, 25 October 2023
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	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[8eqx]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Chaetomium_thermophilum_var._thermophilum_DSM_1495 Chaetomium thermophilum var. thermophilum DSM 1495]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=8EQX OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=8EQX FirstGlance]. <br>		<table><tr><td colspan='2'>[[8eqx]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Chaetomium_thermophilum_var._thermophilum_DSM_1495 Chaetomium thermophilum var. thermophilum DSM 1495]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=8EQX OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=8EQX FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=WT5:(2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[6-({[(5M)-3-methyl-5-(1H-pyrrol-2-yl)phenyl]amino}methyl)pyridin-2-yl]methyl}piperidine-3,4,5-triol'>WT5</scene></td></tr>	+	</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models\|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution\|Resolution]] 2.5Å</td></tr>
		+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=WT5:(2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[6-({[(5M)-3-methyl-5-(1H-pyrrol-2-yl)phenyl]amino}methyl)pyridin-2-yl]methyl}piperidine-3,4,5-triol'>WT5</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=8eqx FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=8eqx OCA], [https://pdbe.org/8eqx PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=8eqx RCSB], [https://www.ebi.ac.uk/pdbsum/8eqx PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=8eqx ProSAT]</span></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=8eqx FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=8eqx OCA], [https://pdbe.org/8eqx PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=8eqx RCSB], [https://www.ebi.ac.uk/pdbsum/8eqx PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=8eqx ProSAT]</span></td></tr>
	</table>		</table>

OCA at 12:44, 22 February 2023

OCA — Wed, 22 Feb 2023 12:44:06 GMT

←Older revision		Revision as of 12:44, 22 February 2023
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-	'''Unreleased structure'''

-	~~The entry~~ 8eqx is ~~ON HOLD until Paper~~ Publication	+	==Co-crystal structure of Chaetomium glucosidase with compound 21==
		+	<StructureSection load='8eqx' size='340' side='right'caption='[[8eqx]], [[Resolution\|resolution]] 2.50Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[8eqx]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Chaetomium_thermophilum_var._thermophilum_DSM_1495 Chaetomium thermophilum var. thermophilum DSM 1495]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=8EQX OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=8EQX FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=WT5:(2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[6-({[(5M)-3-methyl-5-(1H-pyrrol-2-yl)phenyl]amino}methyl)pyridin-2-yl]methyl}piperidine-3,4,5-triol'>WT5</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=8eqx FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=8eqx OCA], [https://pdbe.org/8eqx PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=8eqx RCSB], [https://www.ebi.ac.uk/pdbsum/8eqx PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=8eqx ProSAT]</span></td></tr>
		+	</table>
		+	== Function ==
		+	[https://www.uniprot.org/uniprot/G0SFD1_CHATD G0SFD1_CHATD]
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	Enveloped viruses depend on the host endoplasmic reticulum (ER) quality control (QC) machinery for proper glycoprotein folding. The endoplasmic reticulum quality control (ERQC) enzyme alpha-glucosidase I (alpha-GluI) is an attractive target for developing broad-spectrum antivirals. We synthesized 28 inhibitors designed to interact with all four subsites of the alpha-GluI active site. These inhibitors are derivatives of the iminosugars 1-deoxynojirimycin (1-DNJ) and valiolamine. Crystal structures of ER alpha-GluI bound to 25 1-DNJ and three valiolamine derivatives revealed the basis for inhibitory potency. We established the structure-activity relationship (SAR) and used the Site Identification by Ligand Competitive Saturation (SILCS) method to develop a model for predicting alpha-GluI inhibition. We screened the compounds against SARS-CoV-2 in vitro to identify those with greater antiviral activity than the benchmark alpha-glucosidase inhibitor UV-4. These host-targeting compounds are candidates for investigation in animal models of SARS-CoV-2 and for testing against other viruses that rely on ERQC for correct glycoprotein folding.

-	~~Authors~~:	+	Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.,Karade SS, Franco EJ, Rojas AC, Hanrahan KC, Kolesnikov A, Yu W, MacKerell AD Jr, Hill DC, Weber DJ, Brown AN, Treston AM, Mariuzza RA J Med Chem. 2023 Feb 10. doi: 10.1021/acs.jmedchem.2c01750. PMID:36762932<ref>PMID:36762932</ref>

-	~~Description~~:	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	[[Category: ~~Unreleased~~ Structures]]	+	</div>
		+	<div class="pdbe-citations 8eqx" style="background-color:#fffaf0;"></div>
		+	== References ==
		+	<references/>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Chaetomium thermophilum var. thermophilum DSM 1495]]
		+	[[Category: Large Structures]]
		+	[[Category: Karade SS]]
		+	[[Category: Mariuzza RA]]

OCA at 08:32, 30 November 2022

OCA — Wed, 30 Nov 2022 08:32:28 GMT

←Older revision		Revision as of 08:32, 30 November 2022
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	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 8eqx is ON HOLD	+	The entry 8eqx is ON HOLD until Paper Publication

	Authors:		Authors:

OCA: Protected "8eqx" [edit=sysop:move=sysop]

OCA — Wed, 19 Oct 2022 17:27:19 GMT

Protected "8eqx" [edit=sysop:move=sysop]

←Older revision

Revision as of 17:27, 19 October 2022

OCA: New page: '''Unreleased structure''' The entry 8eqx is ON HOLD Authors: Description: Category: Unreleased Structures

OCA — Wed, 19 Oct 2022 17:27:15 GMT

New page: '''Unreleased structure''' The entry 8eqx is ON HOLD Authors: Description: Category: Unreleased Structures

New page

'''Unreleased structure'''

The entry 8eqx is ON HOLD

Authors:

Description:
[[Category: Unreleased Structures]]