6sfg - Revision history

OCA at 12:41, 24 January 2024

OCA — Wed, 24 Jan 2024 12:41:15 GMT

←Older revision		Revision as of 12:41, 24 January 2024
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	<StructureSection load='6sfg' size='340' side='right'caption='[[6sfg]], [[Resolution\|resolution]] 1.23Å' scene=''>		<StructureSection load='6sfg' size='340' side='right'caption='[[6sfg]], [[Resolution\|resolution]] 1.23Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[6sfg]] is a 1 chain structure with sequence from [~~http~~://en.wikipedia.org/wiki/~~"bacillus_typhi"_schroeter_1886 "bacillus typhi" schroeter 1886~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6SFG OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://proteopedia.org/fgij/fg.htm?mol=6SFG FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[6sfg]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Salmonella_enterica_subsp._enterica_serovar_Typhi Salmonella enterica subsp. enterica serovar Typhi]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6SFG OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6SFG FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=FQZ:(1~{R},3~{S},4~{R},5~{R})-3-methyl-4,5-bis(hydroxyl)cyclohexane-1-carboxylic+acid'>FQZ</scene>, <scene name='pdbligand=FSQ:(1~{S},3~{R},4~{S},5~{R})-3-methyl-3,4,5-tris(hydroxyl)cyclohexane-1-carboxylic+Acid'>FSQ</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]] 1.23Å</td></tr>
-	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">aroD, STY1760, t1231 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=90370 "Bacillus typhi" Schroeter 1886])</td></tr>	+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=FQZ:(1~{R},3~{S},4~{R},5~{R})-3-methyl-4,5-bis(hydroxyl)cyclohexane-1-carboxylic+acid'>FQZ</scene>, <scene name='pdbligand=FSQ:(1~{S},3~{R},4~{S},5~{R})-3-methyl-3,4,5-tris(hydroxyl)cyclohexane-1-carboxylic+Acid'>FSQ</scene></td></tr>
-	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/3-dehydroquinate_dehydratase 3-dehydroquinate dehydratase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=4.2.1.10 4.2.1.10] </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=6sfg FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6sfg OCA], [https://pdbe.org/6sfg PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6sfg RCSB], [https://www.ebi.ac.uk/pdbsum/6sfg PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6sfg ProSAT]</span></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=6sfg FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6sfg OCA], [~~http~~://pdbe.org/6sfg PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=6sfg RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/6sfg PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=6sfg ProSAT]</span></td></tr>	+
	</table>		</table>
		+	== Function ==
		+	[https://www.uniprot.org/uniprot/AROD_SALTI AROD_SALTI]
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
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	</div>		</div>
	<div class="pdbe-citations 6sfg" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 6sfg" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Dehydroquinase 3D structures\|Dehydroquinase 3D structures]]
	== References ==		== References ==
	<references/>		<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: Bacillus typhi schroeter 1886]]
-	[[Category: 3-dehydroquinate dehydratase]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Gonzalez-Bello, C]]	+	[[Category: Salmonella enterica subsp. enterica serovar Typhi]]
-	[[Category: Hawkins~~, A R~~]]	+	[[Category: Gonzalez-Bello C]]
-	[[Category: Lence, E]]	+	[[Category: Hawkins AR]]
-	[[Category: Maneiro, M]]	+	[[Category: Lence E]]
-	~~[[Category: Raaij, M J.van~~]]	+	[[Category: Maneiro M]]
-	[[Category: Sanz-Gaitero, M]]	+	[[Category: Sanz-Gaitero M]]
-	[[Category: Thompson, R]]	+	[[Category: Thompson R]]
-	[[Category: ~~3-dehydroquinase]]~~	+	[[Category: Van Raaij MJ]]
-	~~[[Category: Chorismate biosynthetic process]]~~	+
-	~~[[Category: Covalent inhibitor]]~~	+
-	~~[[Category: Lyase]]~~	+
-	~~[[Category: Lyase activity~~]]	+

OCA at 14:34, 8 July 2020

OCA — Wed, 08 Jul 2020 14:34:31 GMT

←Older revision		Revision as of 14:34, 8 July 2020
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	==CRYSTAL STRUCTURE OF DHQ1 FROM SALMONELLA TYPHI COVALENTLY MODIFIED BY COMPOUND 9==		==CRYSTAL STRUCTURE OF DHQ1 FROM SALMONELLA TYPHI COVALENTLY MODIFIED BY COMPOUND 9==
-	<StructureSection load='6sfg' size='340' side='right'caption='[[6sfg]]' scene=''>	+	<StructureSection load='6sfg' size='340' side='right'caption='[[6sfg]], [[Resolution\|resolution]] 1.23Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6SFG OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=6SFG FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[6sfg]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/"bacillus_typhi"_schroeter_1886 "bacillus typhi" schroeter 1886]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6SFG OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=6SFG FirstGlance]. <br>
-	</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=6sfg FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6sfg OCA], [http://pdbe.org/6sfg PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6sfg RCSB], [http://www.ebi.ac.uk/pdbsum/6sfg PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6sfg ProSAT]</span></td></tr>	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=FQZ:(1~{R},3~{S},4~{R},5~{R})-3-methyl-4,5-bis(hydroxyl)cyclohexane-1-carboxylic+acid'>FQZ</scene>, <scene name='pdbligand=FSQ:(1~{S},3~{R},4~{S},5~{R})-3-methyl-3,4,5-tris(hydroxyl)cyclohexane-1-carboxylic+Acid'>FSQ</scene></td></tr>
		+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">aroD, STY1760, t1231 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=90370 "Bacillus typhi" Schroeter 1886])</td></tr>
		+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/3-dehydroquinate_dehydratase 3-dehydroquinate dehydratase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=4.2.1.10 4.2.1.10] </span></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=6sfg FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6sfg OCA], [http://pdbe.org/6sfg PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6sfg RCSB], [http://www.ebi.ac.uk/pdbsum/6sfg PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6sfg ProSAT]</span></td></tr>
	</table>		</table>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	Disabling the bacterial capacity to cause infection is an innovative approach that has attracted significant attention to fight against superbugs. A relevant target for anti-virulence drug discovery is the type I dehydroquinase (DHQ1) enzyme. It was shown that the 2-hydroxyethylammonium derivative 3 has in vitro activity since it causes the covalent modification of the catalytic lysine residue of DHQ1. As this compound does not bear reactive electrophilic centers, how the chemical modification occurs is intriguing. We report here an integrated approach, which involves biochemical studies, X-ray crystallography and computational studies on the reaction path using combined quantum mechanics/molecular mechanics Umbrella Sampling Molecular Dynamics, that evidences that DHQ1 catalyzes its self-immolation by transforming the unreactive 2-hydroxyethylammonium group in 3 into an epoxide that triggers the lysine covalent modification. This finding might open opportunities for the design of lysine-targeted irreversible inhibitors bearing a 2-hydroxyethylammonium moiety as an epoxide proform, which to our knowledge has not been reported previously.
		+
		+	Self-Immolation of a Bacterial Dehydratase Enzyme by its Epoxide Product.,Lence E, Maneiro M, Sanz-Gaitero M, van Raaij MJ, Thompson P, Hawkins AR, Gonzalez-Bello C Chemistry. 2020 Apr 7. doi: 10.1002/chem.202000759. PMID:32259333<ref>PMID:32259333</ref>
		+
		+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
		+	</div>
		+	<div class="pdbe-citations 6sfg" style="background-color:#fffaf0;"></div>
		+	== References ==
		+	<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
		+	[[Category: Bacillus typhi schroeter 1886]]
		+	[[Category: 3-dehydroquinate dehydratase]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Gonzalez-Bello C]]	+	[[Category: Gonzalez-Bello, C]]
-	[[Category: Hawkins AR]]	+	[[Category: Hawkins, A R]]
-	[[Category: Lence E]]	+	[[Category: Lence, E]]
-	[[Category: Maneiro M]]	+	[[Category: Maneiro, M]]
-	[[Category: Sanz-Gaitero M]]	+	[[Category: Raaij, M J.van]]
-	[[Category: Thompson R]]	+	[[Category: Sanz-Gaitero, M]]
-	[[Category: ~~Van Raaij MJ~~]]	+	[[Category: Thompson, R]]
		+	[[Category: 3-dehydroquinase]]
		+	[[Category: Chorismate biosynthetic process]]
		+	[[Category: Covalent inhibitor]]
		+	[[Category: Lyase]]
		+	[[Category: Lyase activity]]

OCA at 06:58, 15 April 2020

OCA — Wed, 15 Apr 2020 06:58:45 GMT

←Older revision		Revision as of 06:58, 15 April 2020
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-	'''Unreleased structure'''

-	~~The entry~~ 6sfg is ~~ON HOLD until Paper Publication~~	+	==CRYSTAL STRUCTURE OF DHQ1 FROM SALMONELLA TYPHI COVALENTLY MODIFIED BY COMPOUND 9==
-		+	<StructureSection load='6sfg' size='340' side='right'caption='[[6sfg]]' scene=''>
-	~~Authors~~:	+	== Structural highlights ==
-		+	<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6SFG OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=6SFG FirstGlance]. <br>
-	~~Description~~:	+	</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=6sfg FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6sfg OCA], [http://pdbe.org/6sfg PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6sfg RCSB], [http://www.ebi.ac.uk/pdbsum/6sfg PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6sfg ProSAT]</span></td></tr>
-	[[Category: ~~Unreleased Structures~~]]	+	</table>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Large Structures]]
		+	[[Category: Gonzalez-Bello C]]
		+	[[Category: Hawkins AR]]
		+	[[Category: Lence E]]
		+	[[Category: Maneiro M]]
		+	[[Category: Sanz-Gaitero M]]
		+	[[Category: Thompson R]]
		+	[[Category: Van Raaij MJ]]

OCA at 13:49, 28 August 2019

OCA — Wed, 28 Aug 2019 13:49:10 GMT

←Older revision		Revision as of 13:49, 28 August 2019
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 6sfg is ON HOLD	+	The entry 6sfg is ON HOLD until Paper Publication

	Authors:		Authors:

OCA: Protected "6sfg" [edit=sysop:move=sysop]

OCA — Wed, 07 Aug 2019 04:34:24 GMT

Protected "6sfg" [edit=sysop:move=sysop]

←Older revision

Revision as of 04:34, 7 August 2019

OCA: New page: '''Unreleased structure''' The entry 6sfg is ON HOLD Authors: Description: Category: Unreleased Structures

OCA — Wed, 07 Aug 2019 04:34:22 GMT

New page: '''Unreleased structure''' The entry 6sfg is ON HOLD Authors: Description: Category: Unreleased Structures

New page

'''Unreleased structure'''

The entry 6sfg is ON HOLD

Authors:

Description:
[[Category: Unreleased Structures]]