6yuu - Revision history

OCA at 13:35, 24 January 2024

OCA — Wed, 24 Jan 2024 13:35:57 GMT

←Older revision		Revision as of 13:35, 24 January 2024
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	<StructureSection load='6yuu' size='340' side='right'caption='[[6yuu]], [[Resolution\|resolution]] 2.01Å' scene=''>		<StructureSection load='6yuu' size='340' side='right'caption='[[6yuu]], [[Resolution\|resolution]] 2.01Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[6yuu]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/~~Mycto Mycto~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6YUU OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6YUU FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[6yuu]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Mycobacterium_tuberculosis_CDC1551 Mycobacterium tuberculosis CDC1551]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6YUU OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6YUU FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=F9T:6-[4-(4-hexyl-2-oxidanyl-phenoxy)phenoxy]pyridin-2-ol'>F9T</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</scene>, <scene name='pdbligand=NAD:NICOTINAMIDE-ADENINE-DINUCLEOTIDE'>NAD</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]] 2.01Å</td></tr>
-	~~<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat"><div style='overflow: auto; max-height: 3em;'>[[6yur\|6yur]]</div></td></tr>~~	+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=F9T:6-[4-(4-hexyl-2-oxidanyl-phenoxy)phenoxy]pyridin-2-ol'>F9T</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</scene>, <scene name='pdbligand=NAD:NICOTINAMIDE-ADENINE-DINUCLEOTIDE'>NAD</scene></td></tr>
-	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">inhA, MT1531 ([https://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=83331 MYCTO])</td></tr>	+
-	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/Enoyl-[acyl-carrier-protein]_reductase_(NADH) Enoyl-[acyl-carrier-protein] reductase (NADH)], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.3.1.9 1.3.1.9] </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=6yuu FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6yuu OCA], [https://pdbe.org/6yuu PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6yuu RCSB], [https://www.ebi.ac.uk/pdbsum/6yuu PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6yuu 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=6yuu FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6yuu OCA], [https://pdbe.org/6yuu PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6yuu RCSB], [https://www.ebi.ac.uk/pdbsum/6yuu PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6yuu ProSAT]</span></td></tr>
	</table>		</table>
		+	== Function ==
		+	[https://www.uniprot.org/uniprot/INHA_MYCTU INHA_MYCTU]
	<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 6yuu" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 6yuu" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Enoyl-Acyl-Carrier Protein Reductase 3D structures\|Enoyl-Acyl-Carrier Protein Reductase 3D structures]]
	== References ==		== References ==
	<references/>		<references/>
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	</StructureSection>		</StructureSection>
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: ~~Mycto~~]]	+	[[Category: Mycobacterium tuberculosis CDC1551]]
-	[[Category: Davoodi, S]]	+	[[Category: Davoodi S]]
-	[[Category: Eltschkner, S]]	+	[[Category: Eltschkner S]]
-	[[Category: Engels, B]]	+	[[Category: Engels B]]
-	[[Category: Kehrein, J]]	+	[[Category: Kehrein J]]
-	[[Category: Kisker, C]]	+	[[Category: Kisker C]]
-	[[Category: Le~~, T A~~]]	+	[[Category: Le TA]]
-	[[Category: Merget, B]]	+	[[Category: Merget B]]
-	[[Category: Schiebel, J]]	+	[[Category: Schiebel J]]
-	[[Category: Sotriffer~~, C A~~]]	+	[[Category: Sotriffer CA]]
-	[[Category: Tonge~~, P J~~]]	+	[[Category: Tonge PJ]]
-	[[Category: Weinrich~~, J D]]~~	+	[[Category: Weinrich JD]]
-	~~[[Category: Bacterial enoyl-acp reductase]]~~	+
-	~~[[Category: Diphenylether]]~~	+
-	~~[[Category: Oxidoreductase]]~~	+
-	~~[[Category: Residence time~~]]	+

OCA at 08:29, 21 April 2021

OCA — Wed, 21 Apr 2021 08:29:53 GMT

←Older revision		Revision as of 08:29, 21 April 2021
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	==Crystal structure of M. tuberculosis InhA inhibited by SKTS1==		==Crystal structure of M. tuberculosis InhA inhibited by SKTS1==
-	<StructureSection load='6yuu' size='340' side='right'caption='[[6yuu]]' scene=''>	+	<StructureSection load='6yuu' size='340' side='right'caption='[[6yuu]], [[Resolution\|resolution]] 2.01Å' 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=6YUU OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6YUU FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[6yuu]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Mycto Mycto]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6YUU OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6YUU FirstGlance]. <br>
-	</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=6yuu FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6yuu OCA], [https://pdbe.org/6yuu PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6yuu RCSB], [https://www.ebi.ac.uk/pdbsum/6yuu PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6yuu 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=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=F9T:6-[4-(4-hexyl-2-oxidanyl-phenoxy)phenoxy]pyridin-2-ol'>F9T</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</scene>, <scene name='pdbligand=NAD:NICOTINAMIDE-ADENINE-DINUCLEOTIDE'>NAD</scene></td></tr>
		+	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat"><div style='overflow: auto; max-height: 3em;'>[[6yur\|6yur]]</div></td></tr>
		+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">inhA, MT1531 ([https://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=83331 MYCTO])</td></tr>
		+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/Enoyl-[acyl-carrier-protein]_reductase_(NADH) Enoyl-[acyl-carrier-protein] reductase (NADH)], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.3.1.9 1.3.1.9] </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=6yuu FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6yuu OCA], [https://pdbe.org/6yuu PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6yuu RCSB], [https://www.ebi.ac.uk/pdbsum/6yuu PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6yuu ProSAT]</span></td></tr>
	</table>		</table>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	The enoyl-acyl carrier protein (ACP) reductase (ENR) is a key enzyme within the bacterial fatty-acid synthesis pathway. It has been demonstrated that small-molecule inhibitors carrying the diphenylether (DPE) scaffold bear a great potential for the development of highly specific and effective drugs against this enzyme class. Interestingly, different substitution patterns of the DPE scaffold have been shown to lead to varying effects on the kinetic and thermodynamic behavior toward ENRs from different organisms. Here, we investigated the effect of a 4'-pyridone substituent in the context of the slow tight-binding inhibitor SKTS1 on the inhibition of the Staphylococcus aureus enoyl-ACP-reductase saFabI and the closely related isoenzyme from Mycobacterium tuberculosis, InhA, and explored a new interaction site of DPE inhibitors within the substrate-binding pocket. Using high-resolution crystal structures of both complexes in combination with molecular dynamics (MD) simulations, kinetic measurements, and quantum mechanical (QM) calculations, we provide evidence that the 4'-pyridone substituent adopts different tautomeric forms when bound to the two ENRs. We furthermore elucidate the structural determinants leading to significant differences in the residence time of SKTS1 on both enzymes.
		+
		+	A Long Residence Time Enoyl-Reductase Inhibitor Explores an Extended Binding Region with Isoenzyme-Dependent Tautomer Adaptation and Differential Substrate-Binding Loop Closure.,Eltschkner S, Kehrein J, Le TA, Davoodi S, Merget B, Basak S, Weinrich JD, Schiebel J, Tonge PJ, Engels B, Sotriffer C, Kisker C ACS Infect Dis. 2021 Mar 12. doi: 10.1021/acsinfecdis.0c00437. PMID:33710875<ref>PMID:33710875</ref>
		+
		+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
		+	</div>
		+	<div class="pdbe-citations 6yuu" style="background-color:#fffaf0;"></div>
		+	== References ==
		+	<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Davoodi S]]	+	[[Category: Mycto]]
-	[[Category: Eltschkner S]]	+	[[Category: Davoodi, S]]
-	[[Category: Engels B]]	+	[[Category: Eltschkner, S]]
-	[[Category: Kehrein J]]	+	[[Category: Engels, B]]
-	[[Category: Kisker C]]	+	[[Category: Kehrein, J]]
-	[[Category: Le TA]]	+	[[Category: Kisker, C]]
-	[[Category: Merget B]]	+	[[Category: Le, T A]]
-	[[Category: Schiebel J]]	+	[[Category: Merget, B]]
-	[[Category: Sotriffer CA]]	+	[[Category: Schiebel, J]]
-	[[Category: Tonge PJ]]	+	[[Category: Sotriffer, C A]]
-	[[Category: Weinrich JD]]	+	[[Category: Tonge, P J]]
		+	[[Category: Weinrich, J D]]
		+	[[Category: Bacterial enoyl-acp reductase]]
		+	[[Category: Diphenylether]]
		+	[[Category: Oxidoreductase]]
		+	[[Category: Residence time]]

OCA at 06:38, 24 March 2021

OCA — Wed, 24 Mar 2021 06:38:37 GMT

←Older revision		Revision as of 06:38, 24 March 2021
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-	'''Unreleased structure'''

-	~~The entry~~ 6yuu is ~~ON HOLD until Paper Publication~~	+	==Crystal structure of M. tuberculosis InhA inhibited by SKTS1==
-		+	<StructureSection load='6yuu' size='340' side='right'caption='[[6yuu]]' scene=''>
-	~~Authors~~:	+	== Structural highlights ==
-		+	<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6YUU OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6YUU FirstGlance]. <br>
-	~~Description~~:	+	</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=6yuu FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6yuu OCA], [https://pdbe.org/6yuu PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6yuu RCSB], [https://www.ebi.ac.uk/pdbsum/6yuu PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6yuu ProSAT]</span></td></tr>
-	[[Category: ~~Unreleased Structures~~]]	+	</table>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Large Structures]]
		+	[[Category: Davoodi S]]
		+	[[Category: Eltschkner S]]
		+	[[Category: Engels B]]
		+	[[Category: Kehrein J]]
		+	[[Category: Kisker C]]
		+	[[Category: Le TA]]
		+	[[Category: Merget B]]
		+	[[Category: Schiebel J]]
		+	[[Category: Sotriffer CA]]
		+	[[Category: Tonge PJ]]
		+	[[Category: Weinrich JD]]

OCA at 04:26, 20 May 2020

OCA — Wed, 20 May 2020 04:26:28 GMT

←Older revision		Revision as of 04:26, 20 May 2020
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	'''Unreleased structure'''		'''Unreleased structure'''

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

	Authors:		Authors:

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

OCA — Wed, 06 May 2020 04:42:48 GMT

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

←Older revision

Revision as of 04:42, 6 May 2020

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

OCA — Wed, 06 May 2020 04:42:46 GMT

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

New page

'''Unreleased structure'''

The entry 6yuu is ON HOLD

Authors:

Description:
[[Category: Unreleased Structures]]