OCA at 10:34, 2 August 2023

OCA — Wed, 02 Aug 2023 10:34:47 GMT

←Older revision		Revision as of 10:34, 2 August 2023
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-	'''Unreleased structure'''

-	~~The entry~~ 8aho is ~~ON HOLD until Paper~~ Publication	+	==Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with cyanamide analogue 31==
		+	<StructureSection load='8aho' size='340' side='right'caption='[[8aho]], [[Resolution\|resolution]] 2.30Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[8aho]] is a 2 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=8AHO OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=8AHO 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]] 2.3Å</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=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</scene>, <scene name='pdbligand=NO3:NITRATE+ION'>NO3</scene>, <scene name='pdbligand=QCS:S-CARBAMOYL-L-CYSTEINE'>QCS</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=8aho FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=8aho OCA], [https://pdbe.org/8aho PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=8aho RCSB], [https://www.ebi.ac.uk/pdbsum/8aho PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=8aho ProSAT]</span></td></tr>
		+	</table>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	Disruption of bacterial cell wall biosynthesis in Mycobacterium tuberculosis is a promising target for treating tuberculosis. The l,d-transpeptidase Ldt(Mt2), which is responsible for the formation of 3 --> 3 cross-links in the cell wall peptidoglycan, has been identified as essential for M. tuberculosis virulence. We optimised a high-throughput assay for Ldt(Mt2), and screened a targeted library of approximately 10 000 electrophilic compounds. Potent inhibitor classes were identified, including established (e.g., beta-lactams) and unexplored covalently reacting electrophilic groups (e.g., cyanamides). Protein-observed mass spectrometric studies reveal most classes to react covalently and irreversibly with the Ldt(Mt2) catalytic cysteine (Cys354). Crystallographic analyses of seven representative inhibitors reveal induced fit involving a loop enclosing the Ldt(Mt2) active site. Several of the identified compounds have a bactericidal effect on M. tuberculosis within macrophages, one with an MIC(50) value of approximately 1 muM. The results provide leads for the development of new covalently reaction inhibitors of Ldt(Mt2) and other nucleophilic cysteine enzymes.

-	~~Authors~~:	+	High-throughput screen with the l,d-transpeptidase Ldt(Mt2) of Mycobacterium tuberculosis reveals novel classes of covalently reacting inhibitors.,de Munnik M, Lang PA, De Dios Anton F, Cacho M, Bates RH, Brem J, Rodriguez Miquel B, Schofield CJ Chem Sci. 2023 May 30;14(26):7262-7278. doi: 10.1039/d2sc06858c. eCollection 2023 , Jul 5. PMID:37416715<ref>PMID:37416715</ref>

-	~~Description~~:	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	[[Category: ~~Unreleased~~ Structures]]	+	</div>
		+	<div class="pdbe-citations 8aho" style="background-color:#fffaf0;"></div>
		+	== References ==
		+	<references/>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Large Structures]]
		+	[[Category: Mycobacterium tuberculosis]]
		+	[[Category: Brem J]]
		+	[[Category: Lang PA]]
		+	[[Category: Schofield CJ]]
		+	[[Category: De Munnik M]]

OCA at 03:53, 10 August 2022

OCA — Wed, 10 Aug 2022 03:53:38 GMT

←Older revision		Revision as of 03:53, 10 August 2022
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	'''Unreleased structure'''		'''Unreleased structure'''

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

	Authors:		Authors:

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

OCA — Wed, 03 Aug 2022 03:47:47 GMT

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

←Older revision

Revision as of 03:47, 3 August 2022

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

OCA — Wed, 03 Aug 2022 03:47:47 GMT

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

New page

'''Unreleased structure'''

The entry 8aho is ON HOLD

Authors:

Description:
[[Category: Unreleased Structures]]

8aho - Revision history

OCA at 10:34, 2 August 2023

OCA at 03:53, 10 August 2022

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

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