6tgi - Revision history

OCA at 13:01, 24 January 2024

OCA — Wed, 24 Jan 2024 13:01:56 GMT

←Older revision		Revision as of 13:01, 24 January 2024
Line 1:		Line 1:

	==Crystal structure of VIM-2 in complex with triazole-based inhibitor OP24==		==Crystal structure of VIM-2 in complex with triazole-based inhibitor OP24==
-	<StructureSection load='6tgi' size='340' side='right'caption='[[6tgi]]' scene=''>	+	<StructureSection load='6tgi' size='340' side='right'caption='[[6tgi]], [[Resolution\|resolution]] 1.60Å' 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=6TGI OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://proteopedia.org/fgij/fg.htm?mol=6TGI FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[6tgi]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Pseudomonas_aeruginosa Pseudomonas aeruginosa]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6TGI OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6TGI 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=6tgi FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6tgi OCA], [~~http~~://pdbe.org/6tgi PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=6tgi RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/6tgi PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=6tgi ProSAT]</span></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]] 1.6Å</td></tr>
		+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=FMT:FORMIC+ACID'>FMT</scene>, <scene name='pdbligand=N8Z:5-(4-chloranyl-1,5-dimethyl-pyrazol-3-yl)-4-ethyl-1,2,4-triazole-3-thiol'>N8Z</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</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=6tgi FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6tgi OCA], [https://pdbe.org/6tgi PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6tgi RCSB], [https://www.ebi.ac.uk/pdbsum/6tgi PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6tgi ProSAT]</span></td></tr>
	</table>		</table>
		+	== Function ==
		+	[https://www.uniprot.org/uniprot/Q9K2N0_PSEAI Q9K2N0_PSEAI]
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	Bacteria are known to evade beta-lactam antibiotic action by producing beta-lactamases (BLs), including carbapenemases, which are able to hydrolyze nearly all available beta-lactams. The production of BLs represents one of the best known and most targeted mechanisms of resistance in bacteria. We have performed the parallel screening of commercially available compounds against a panel of clinically relevant BLs: class A CTX-M-15 and KPC-2, subclass B1 NDM-1 and VIM-2 MBLs, and the class C P. aeruginosa AmpC. The results show that all BLs prefer scaffolds having electron pair donors: KPC-2 is preferentially inhibited by sulfonamide and tetrazole-based derivatives, NDM-1 by compounds bearing a thiol, a thiosemicarbazide or thiosemicarbazone moiety, while VIM-2 by triazole-containing molecules. Few broad-spectrum BLs inhibitors were identified; among these, compound 40 potentiates imipenem activity against an NDM-1-producing E. coli clinical strain. The binary complexes of the two most promising compounds binding NDM-1 and VIM-2 were obtained at high resolution, providing strong insights to improve molecular docking simulations, especially regarding the interaction of MBLs with inhibitors.
		+
		+	Virtual screening identifies broad-spectrum beta-lactamase inhibitors with activity on clinically relevant serine- and metallo-carbapenemases.,Spyrakis F, Santucci M, Maso L, Cross S, Gianquinto E, Sannio F, Verdirosa F, De Luca F, Docquier JD, Cendron L, Tondi D, Venturelli A, Cruciani G, Costi MP Sci Rep. 2020 Jul 29;10(1):12763. doi: 10.1038/s41598-020-69431-y. PMID:32728062<ref>PMID:32728062</ref>
		+
		+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
		+	</div>
		+	<div class="pdbe-citations 6tgi" style="background-color:#fffaf0;"></div>
		+	== References ==
		+	<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
	[[Category: Large Structures]]		[[Category: Large Structures]]
		+	[[Category: Pseudomonas aeruginosa]]
	[[Category: Cendron L]]		[[Category: Cendron L]]
	[[Category: Costi MP]]		[[Category: Costi MP]]

OCA at 05:46, 14 October 2020

OCA — Wed, 14 Oct 2020 05:46:57 GMT

←Older revision		Revision as of 05:46, 14 October 2020
Line 1:		Line 1:
-	'''Unreleased structure'''

-	~~The entry~~ 6tgi is ~~ON HOLD~~	+	==Crystal structure of VIM-2 in complex with triazole-based inhibitor OP24==
-		+	<StructureSection load='6tgi' size='340' side='right'caption='[[6tgi]]' scene=''>
-	~~Authors~~:	+	== Structural highlights ==
-		+	<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6TGI OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=6TGI 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=6tgi FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6tgi OCA], [http://pdbe.org/6tgi PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6tgi RCSB], [http://www.ebi.ac.uk/pdbsum/6tgi PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6tgi ProSAT]</span></td></tr>
-	[[Category: ~~Unreleased Structures~~]]	+	</table>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Large Structures]]
		+	[[Category: Cendron L]]
		+	[[Category: Costi MP]]
		+	[[Category: Cruciani G]]
		+	[[Category: Docquier JD]]
		+	[[Category: Maso L]]
		+	[[Category: Santucci M]]
		+	[[Category: Simon C]]
		+	[[Category: Spirakis F]]
		+	[[Category: Tondi D]]

OCA at 04:52, 2 September 2020

OCA — Wed, 02 Sep 2020 04:52:15 GMT

←Older revision		Revision as of 04:52, 2 September 2020
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 6tgi is ON HOLD ~~until Paper Publication~~	+	The entry 6tgi is ON HOLD

	Authors:		Authors:

OCA at 06:14, 22 July 2020

OCA — Wed, 22 Jul 2020 06:14:31 GMT

←Older revision		Revision as of 06:14, 22 July 2020
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

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

	Authors:		Authors:

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

OCA — Wed, 27 Nov 2019 05:14:45 GMT

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

←Older revision

Revision as of 05:14, 27 November 2019

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

OCA — Wed, 27 Nov 2019 05:14:43 GMT

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

New page

'''Unreleased structure'''

The entry 6tgi is ON HOLD

Authors:

Description:
[[Category: Unreleased Structures]]