7pp0 - Revision history

OCA at 13:07, 1 February 2024

OCA — Thu, 01 Feb 2024 13:07:03 GMT

←Older revision		Revision as of 13:07, 1 February 2024
Line 3:		Line 3:
	<StructureSection load='7pp0' size='340' side='right'caption='[[7pp0]], [[Resolution\|resolution]] 1.73Å' scene=''>		<StructureSection load='7pp0' size='340' side='right'caption='[[7pp0]], [[Resolution\|resolution]] 1.73Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[7pp0]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7PP0 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7PP0 FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[7pp0]] is a 1 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=7PP0 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7PP0 FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=7ZN:2-[2-[3-[3-(2-morpholin-4-ylethoxy)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethyl]benzoic+acid'>7ZN</scene>, <scene name='pdbligand=ACT:ACETATE+ION'>ACT</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</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]] 1.73Å</td></tr>
		+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=7ZN:2-[2-[3-[3-(2-morpholin-4-ylethoxy)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethyl]benzoic+acid'>7ZN</scene>, <scene name='pdbligand=ACT:ACETATE+ION'>ACT</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=7pp0 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7pp0 OCA], [https://pdbe.org/7pp0 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7pp0 RCSB], [https://www.ebi.ac.uk/pdbsum/7pp0 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7pp0 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=7pp0 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7pp0 OCA], [https://pdbe.org/7pp0 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7pp0 RCSB], [https://www.ebi.ac.uk/pdbsum/7pp0 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7pp0 ProSAT]</span></td></tr>
	</table>		</table>
		+	== Function ==
		+	[https://www.uniprot.org/uniprot/Q9K2N0_PSEAI Q9K2N0_PSEAI]
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 21:		Line 24:
	</StructureSection>		</StructureSection>
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Benvenuti, M]]	+	[[Category: Pseudomonas aeruginosa]]
-	[[Category: Chelini, G]]	+	[[Category: Benvenuti M]]
-	[[Category: Corsica, G]]	+	[[Category: Chelini G]]
-	[[Category: ~~Docquier, J D~~]]	+	[[Category: Corsica G]]
-	[[Category: ~~Luca, F De~~]]	+	[[Category: De Luca F]]
-	[[Category: Mangani, S]]	+	[[Category: Docquier JD]]
-	[[Category: Pozzi, C]]	+	[[Category: Mangani S]]
-	[[Category: Tassone, G]]	+	[[Category: Pozzi C]]
-	[[Category: Verdirosa, F]]	+	[[Category: Tassone G]]
-	~~[[Category: Hydrolase]]~~	+	[[Category: Verdirosa F]]
-	~~[[Category: Inhibitor]]~~	+
-	~~[[Category: Metallo-beta-lactamase]]~~	+
-	~~[[Category: Triazole-thione]]~~	+
-	~~[[Category: Vim-2]]~~	+
-	~~[[Category: Zinc~~]]	+

OCA at 03:07, 21 April 2022

OCA — Thu, 21 Apr 2022 03:07:27 GMT

←Older revision		Revision as of 03:07, 21 April 2022
Line 1:		Line 1:

	==Crystal structure of the VIM-2 acquired metallo-beta-Lactamase in complex with compound 28 (JMV-7038)==		==Crystal structure of the VIM-2 acquired metallo-beta-Lactamase in complex with compound 28 (JMV-7038)==
-	<StructureSection load='7pp0' size='340' side='right'caption='[[7pp0]]' scene=''>	+	<StructureSection load='7pp0' size='340' side='right'caption='[[7pp0]], [[Resolution\|resolution]] 1.73Å' 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=7PP0 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7PP0 FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[7pp0]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7PP0 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7PP0 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=7pp0 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7pp0 OCA], [https://pdbe.org/7pp0 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7pp0 RCSB], [https://www.ebi.ac.uk/pdbsum/7pp0 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7pp0 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=7ZN:2-[2-[3-[3-(2-morpholin-4-ylethoxy)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethyl]benzoic+acid'>7ZN</scene>, <scene name='pdbligand=ACT:ACETATE+ION'>ACT</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=7pp0 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7pp0 OCA], [https://pdbe.org/7pp0 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7pp0 RCSB], [https://www.ebi.ac.uk/pdbsum/7pp0 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7pp0 ProSAT]</span></td></tr>
	</table>		</table>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	Metallo-beta-lactamases (MBLs) are increasingly involved as a major mechanism of resistance to carbapenems in relevant opportunistic Gram-negative pathogens. Unfortunately, clinically efficient MBL inhibitors still represent an unmet medical need. We previously reported several series of compounds based on the 1,2,4-triazole-3-thione scaffold. In particular, Schiff bases formed between diversely 5-substituted-4-amino compounds and 2-carboxybenzaldehyde were broad-spectrum inhibitors of VIM-type, NDM-1 and IMP-1 MBLs. Unfortunately, these compounds were unable to restore antibiotic susceptibility of MBL-producing bacteria, probably because of poor penetration and/or susceptibility to hydrolysis. To improve their microbiological activity, we synthesized and characterized compounds where the hydrazone-like bond of the Schiff base analogues was replaced by a stable ethyl link. This small change resulted in a narrower inhibition spectrum, as all compounds were poorly or not inhibiting NDM-1 and IMP-1, but showed a significantly better activity on VIM-type enzymes, with Ki values in the muM to sub-muM range. The resolution of the crystallographic structure of VIM-2 in complex with one of the best inhibitors yielded valuable information about their binding mode. Interestingly, several compounds were shown to restore the beta-lactam susceptibility of VIM-type-producing E. coli laboratory strains and also of K. pneumoniae clinical isolates. In addition, selected compounds were found to be devoid of toxicity toward human cancer cells at high concentration, thus showing promising safety.
		+
		+	1,2,4-Triazole-3-Thione Analogues with a 2-Ethylbenzoic Acid at Position 4 as VIM-type Metallo-beta-Lactamase Inhibitors.,Verdirosa F, Gavara L, Sevaille L, Tassone G, Corsica G, Legru A, Feller G, Chelini G, Mercuri PS, Tanfoni S, Sannio F, Benvenuti M, Cerboni G, De Luca F, Bouajila E, Vo Hoang Y, Licznar-Fajardo P, Galleni M, Pozzi C, Mangani S, Docquier JD, Hernandez JF ChemMedChem. 2022 Jan 20:e202100699. doi: 10.1002/cmdc.202100699. PMID:35050549<ref>PMID:35050549</ref>
		+
		+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
		+	</div>
		+	<div class="pdbe-citations 7pp0" style="background-color:#fffaf0;"></div>
		+	== References ==
		+	<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Benvenuti M]]	+	[[Category: Benvenuti, M]]
-	[[Category: Chelini G]]	+	[[Category: Chelini, G]]
-	[[Category: Corsica G]]	+	[[Category: Corsica, G]]
-	[[Category: ~~De Luca F~~]]	+	[[Category: Docquier, J D]]
-	[[Category: ~~Docquier JD~~]]	+	[[Category: Luca, F De]]
-	[[Category: Mangani S]]	+	[[Category: Mangani, S]]
-	[[Category: Pozzi C]]	+	[[Category: Pozzi, C]]
-	[[Category: Tassone G]]	+	[[Category: Tassone, G]]
-	[[Category: Verdirosa F]]	+	[[Category: Verdirosa, F]]
		+	[[Category: Hydrolase]]
		+	[[Category: Inhibitor]]
		+	[[Category: Metallo-beta-lactamase]]
		+	[[Category: Triazole-thione]]
		+	[[Category: Vim-2]]
		+	[[Category: Zinc]]

OCA at 06:15, 16 March 2022

OCA — Wed, 16 Mar 2022 06:15:04 GMT

←Older revision		Revision as of 06:15, 16 March 2022
Line 1:		Line 1:
-	'''Unreleased structure'''

-	~~The entry 7pp0 is ON HOLD until Paper Publication~~	+	==Crystal structure of the VIM-2 acquired metallo-beta-Lactamase in complex with compound 28 (JMV-7038)==
-		+	<StructureSection load='7pp0' size='340' side='right'caption='[[7pp0]]' scene=''>
-	~~Authors: Tassone, G., Benvenuti, M., Verdirosa, F., Corsica, G., Chelini, G., De Luca, F., Docquier, J.D., Pozzi, C., Mangani, S.~~	+	== Structural highlights ==
-		+	<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7PP0 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7PP0 FirstGlance]. <br>
-	~~Description:~~ Crystal structure of the VIM-2 acquired metallo-beta-Lactamase in complex with compound 28 (JMV-7038)	+	</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=7pp0 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7pp0 OCA], [https://pdbe.org/7pp0 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7pp0 RCSB], [https://www.ebi.ac.uk/pdbsum/7pp0 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7pp0 ProSAT]</span></td></tr>
-	[[~~Category~~: ~~Unreleased Structures~~]]	+	</table>
-	[[~~Category~~: ~~Benvenuti~~, M]]	+	__TOC__
-	[[Category: ~~De Luca, F~~]]	+	</StructureSection>
-	[[Category: ~~Docquier, J.D~~]]	+	[[Category: Large Structures]]
-	[[Category: ~~Tassone,~~ G]]	+	[[Category: Benvenuti M]]
-	[[Category: ~~Pozzi, C~~]]	+	[[Category: Chelini G]]
-	[[Category: ~~Chelini, G~~]]	+	[[Category: Corsica G]]
-	[[Category: ~~Verdirosa, F~~]]	+	[[Category: De Luca F]]
-	[[Category: Mangani, S]]	+	[[Category: Docquier JD]]
-	[[Category: ~~Corsica,~~ G]]	+	[[Category: Mangani S]]
		+	[[Category: Pozzi C]]
		+	[[Category: Tassone G]]
		+	[[Category: Verdirosa F]]

OCA at 07:37, 29 September 2021

OCA — Wed, 29 Sep 2021 07:37:25 GMT

←Older revision		Revision as of 07:37, 29 September 2021
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 7pp0 is ON HOLD	+	The entry 7pp0 is ON HOLD until Paper Publication

	Authors: Tassone, G., Benvenuti, M., Verdirosa, F., Corsica, G., Chelini, G., De Luca, F., Docquier, J.D., Pozzi, C., Mangani, S.		Authors: Tassone, G., Benvenuti, M., Verdirosa, F., Corsica, G., Chelini, G., De Luca, F., Docquier, J.D., Pozzi, C., Mangani, S.
Line 7:		Line 7:
	Description: Crystal structure of the VIM-2 acquired metallo-beta-Lactamase in complex with compound 28 (JMV-7038)		Description: Crystal structure of the VIM-2 acquired metallo-beta-Lactamase in complex with compound 28 (JMV-7038)
	[[Category: Unreleased Structures]]		[[Category: Unreleased Structures]]
-	[[Category: Chelini, G]]
-	[[Category: Verdirosa, F]]
	[[Category: Benvenuti, M]]		[[Category: Benvenuti, M]]
	[[Category: De Luca, F]]		[[Category: De Luca, F]]
-	[[Category: Tassone, G]]
-	[[Category: Mangani, S]]
	[[Category: Docquier, J.D]]		[[Category: Docquier, J.D]]
		+	[[Category: Tassone, G]]
	[[Category: Pozzi, C]]		[[Category: Pozzi, C]]
		+	[[Category: Chelini, G]]
		+	[[Category: Verdirosa, F]]
		+	[[Category: Mangani, S]]
	[[Category: Corsica, G]]		[[Category: Corsica, G]]

OCA: Protected "7pp0" [edit=sysop:move=sysop]

OCA — Wed, 22 Sep 2021 05:30:32 GMT

Protected "7pp0" [edit=sysop:move=sysop]

←Older revision

Revision as of 05:30, 22 September 2021

OCA: New page: '''Unreleased structure''' The entry 7pp0 is ON HOLD Authors: Tassone, G., Benvenuti, M., Verdirosa, F., Corsica, G., Chelini, G., De Luca, F., Docquier, J.D., Pozzi, C., Mangani, S. D...

OCA — Wed, 22 Sep 2021 05:30:30 GMT

New page: '''Unreleased structure''' The entry 7pp0 is ON HOLD Authors: Tassone, G., Benvenuti, M., Verdirosa, F., Corsica, G., Chelini, G., De Luca, F., Docquier, J.D., Pozzi, C., Mangani, S. D...

New page

'''Unreleased structure'''

The entry 7pp0 is ON HOLD

Authors: Tassone, G., Benvenuti, M., Verdirosa, F., Corsica, G., Chelini, G., De Luca, F., Docquier, J.D., Pozzi, C., Mangani, S.

Description: Crystal structure of the VIM-2 acquired metallo-beta-Lactamase in complex with compound 28 (JMV-7038)
[[Category: Unreleased Structures]]
[[Category: Chelini, G]]
[[Category: Verdirosa, F]]
[[Category: Benvenuti, M]]
[[Category: De Luca, F]]
[[Category: Tassone, G]]
[[Category: Mangani, S]]
[[Category: Docquier, J.D]]
[[Category: Pozzi, C]]
[[Category: Corsica, G]]