OCA at 11:28, 24 January 2024

OCA — Wed, 24 Jan 2024 11:28:56 GMT

←Older revision		Revision as of 11:28, 24 January 2024
Line 1:		Line 1:
-	'''Unreleased structure'''

-	~~The entry~~ 8otl is ~~ON HOLD until Paper~~ Publication	+	==structure of InhA from Mycobacterium tuberculosis in complex with 5-(((4-(2-hydroxyphenoxy)benzyl)(octyl)amino)methyl)-2-phenoxyphenol==
		+	<StructureSection load='8otl' size='340' side='right'caption='[[8otl]], [[Resolution\|resolution]] 2.11Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[8otl]] is a 6 chain structure with sequence from [https://en.wikipedia.org/wiki/Mycobacterium_tuberculosis Mycobacterium tuberculosis]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=8OTL OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=8OTL FirstGlance]. <br>
		+	</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models\|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution\|Resolution]] 2.108Å</td></tr>
		+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=ACT:ACETATE+ION'>ACT</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=NAD:NICOTINAMIDE-ADENINE-DINUCLEOTIDE'>NAD</scene>, <scene name='pdbligand=VZE:5-[[octyl-[[4-(2-oxidanylphenoxy)phenyl]methyl]amino]methyl]-2-phenoxy-phenol'>VZE</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=8otl FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=8otl OCA], [https://pdbe.org/8otl PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=8otl RCSB], [https://www.ebi.ac.uk/pdbsum/8otl PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=8otl ProSAT]</span></td></tr>
		+	</table>
		+	== Function ==
		+	[https://www.uniprot.org/uniprot/INHA_MYCTU INHA_MYCTU]
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	Tuberculosis (TB), caused by Mycobacterium tuberculosis (Mtb), remains a worldwide scourge with more than 10 million people affected yearly. Among the proteins essential for the survival of Mtb, InhA has been and is still clinically validated as a therapeutic target. A new family of direct diaryl ether inhibitors, not requiring prior activation by the catalase peroxidase enzyme KatG, has been designed with the ambition of fully occupying the InhA substrate-binding site. Thus, eleven compounds, featuring three pharmacophores within the same molecule, were synthesized. One of them, 5-(((4-(2-hydroxyphenoxy)benzyl)(octyl)amino)methyl)-2-phenoxyphenol (compound 21), showed good inhibitory activity against InhA with IC(50) of 0.70 microM. The crystal structure of compound 21 in complex with InhA/NAD(+) showed how the molecule fills the substrate-binding site as well as the minor portal of InhA. This study represents a further step towards the design of new inhibitors of InhA.

-	~~Authors: Tamhaev~~, R., ~~Maveyraud~~, L., Chebaiki, M., ~~Lherbet~~, C., ~~Mourey~~, L.	+	Exploring the plasticity of the InhA substrate-binding site using new diaryl ether inhibitors.,Tamhaev R, Grosjean E, Ahamed H, Chebaiki M, Rodriguez F, Recchia D, Degiacomi G, Pasca MR, Maveyraud L, Mourey L, Lherbet C Bioorg Chem. 2024 Feb;143:107032. doi: 10.1016/j.bioorg.2023.107032. Epub 2023 , Dec 12. PMID:38128204<ref>PMID:38128204</ref>

-	~~Description: structure~~ of ~~InhA from Mycobacterium tuberculosis in complex with 5-(((4-(2-hydroxyphenoxy)benzyl)(octyl)amino)methyl)~~-2-~~phenoxyphenol~~	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	[[Category: ~~Unreleased~~ Structures]]	+	</div>
-	[[Category: ~~Mourey, L~~]]	+	<div class="pdbe-citations 8otl" style="background-color:#fffaf0;"></div>
-	[[Category: Lherbet, C]]	+	== References ==
-	[[Category: ~~Tamhaev, R~~]]	+	<references/>
-	[[Category: ~~Maveyraud,~~ L]]	+	__TOC__
-	[[Category: ~~Chebaiki, M~~]]	+	</StructureSection>
		+	[[Category: Large Structures]]
		+	[[Category: Mycobacterium tuberculosis]]
		+	[[Category: Chebaiki M]]
		+	[[Category: Lherbet C]]
		+	[[Category: Maveyraud L]]
		+	[[Category: Mourey L]]
		+	[[Category: Tamhaev R]]

OCA at 05:40, 18 May 2023

OCA — Thu, 18 May 2023 05:40:18 GMT

←Older revision		Revision as of 05:40, 18 May 2023
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

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

	Authors: Tamhaev, R., Maveyraud, L., Chebaiki, M., Lherbet, C., Mourey, L.		Authors: Tamhaev, R., Maveyraud, L., Chebaiki, M., Lherbet, C., Mourey, L.

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

OCA — Wed, 26 Apr 2023 15:20:41 GMT

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

←Older revision

Revision as of 15:20, 26 April 2023

OCA: New page: '''Unreleased structure''' The entry 8otl is ON HOLD Authors: Tamhaev, R., Maveyraud, L., Chebaiki, M., Lherbet, C., Mourey, L. Description: structure of InhA from Mycobacterium tuberc...

OCA — Wed, 26 Apr 2023 15:20:39 GMT

New page: '''Unreleased structure''' The entry 8otl is ON HOLD Authors: Tamhaev, R., Maveyraud, L., Chebaiki, M., Lherbet, C., Mourey, L. Description: structure of InhA from Mycobacterium tuberc...

New page

'''Unreleased structure'''

The entry 8otl is ON HOLD

Authors: Tamhaev, R., Maveyraud, L., Chebaiki, M., Lherbet, C., Mourey, L.

Description: structure of InhA from Mycobacterium tuberculosis in complex with 5-(((4-(2-hydroxyphenoxy)benzyl)(octyl)amino)methyl)-2-phenoxyphenol
[[Category: Unreleased Structures]]
[[Category: Mourey, L]]
[[Category: Lherbet, C]]
[[Category: Tamhaev, R]]
[[Category: Maveyraud, L]]
[[Category: Chebaiki, M]]

8otl - Revision history

OCA at 11:28, 24 January 2024

OCA at 05:40, 18 May 2023

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

OCA: New page: '''Unreleased structure''' The entry 8otl is ON HOLD Authors: Tamhaev, R., Maveyraud, L., Chebaiki, M., Lherbet, C., Mourey, L. Description: structure of InhA from Mycobacterium tuberc...