5mgi - Revision history

OCA at 18:43, 1 November 2023

OCA — Wed, 01 Nov 2023 18:43:03 GMT

←Older revision		Revision as of 18:43, 1 November 2023
Line 3:		Line 3:
	<StructureSection load='5mgi' size='340' side='right'caption='[[5mgi]], [[Resolution\|resolution]] 1.50Å' scene=''>		<StructureSection load='5mgi' size='340' side='right'caption='[[5mgi]], [[Resolution\|resolution]] 1.50Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[5mgi]] is a 1 chain structure with sequence from [~~http~~://en.wikipedia.org/wiki/~~"bacillus_oxytocus_perniciosus"_flugge_1886 "bacillus oxytocus perniciosus" flugge 1886~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5MGI OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=5MGI FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[5mgi]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Klebsiella_oxytoca Klebsiella oxytoca]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5MGI OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5MGI FirstGlance]. <br>
-	</td></tr><tr id='~~ligand~~'><td class="sblockLbl"><b>[[~~Ligand~~\|~~Ligands~~:]]</b></td><td class="sblockDat"~~><scene name='pdbligand=6YV:(~{E})-3-[2-(dihydroxyboranyl)phenyl]prop-2-enoic+acid'>6YV</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]] 1.5Å</td></tr>
-	~~<tr~~ id~~='related'><td class~~="~~sblockLbl~~">~~<b>~~[[~~Related_structure~~\|~~Related:]]</b></td><td class="sblockDat">[[5ll7\|5ll7~~]]</td></tr>	+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=6YV:(~{E})-3-[2-(dihydroxyboranyl)phenyl]prop-2-enoic+acid'>6YV</scene></td></tr>
-	<tr id='~~gene~~'><td class="sblockLbl"><b>[[~~Gene~~\|~~Gene~~:]]</b></td><td class="sblockDat"~~>bla, kpc, kpc2 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&~~id=~~571~~ "~~Bacillus oxytocus perniciosus~~" ~~Flugge 1886])</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=5mgi FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5mgi OCA], [https://pdbe.org/5mgi PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5mgi RCSB], [https://www.ebi.ac.uk/pdbsum/5mgi PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5mgi ProSAT]</span></td></tr>
-	~~<tr id~~='~~activity'><td class~~=~~"sblockLbl"><b>Activity~~:~~</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Beta~~-~~lactamase Beta~~-~~lactamase], with EC number~~ [~~http://www.brenda~~-~~enzymes.info/php/result_flat.php4?ecno=3.5.~~2~~.6 3.5.2.6]~~ </~~span~~></td></tr>	+
-	<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=5mgi FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5mgi OCA], [~~http~~://pdbe.org/5mgi PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=5mgi RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/5mgi PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=5mgi ProSAT]</span></td></tr>	+
	</table>		</table>
		+	== Function ==
		+	[https://www.uniprot.org/uniprot/BLKPC_KLEOX BLKPC_KLEOX]
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 26:		Line 26:
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: ~~Bacillus oxytocus perniciosus flugge 1886]]~~	+	[[Category: Klebsiella oxytoca]]
-	~~[[Category: Beta-lactamase~~]]	+
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Bellio, P]]	+	[[Category: Bellio P]]
-	[[Category: Celenza, G]]	+	[[Category: Celenza G]]
-	[[Category: Cendron, L]]	+	[[Category: Cendron L]]
-	[[Category: Perilli~~, M G~~]]	+	[[Category: Perilli MG]]
-	[[Category: Tondi, D]]	+	[[Category: Tondi D]]
-	[[Category: Vicario, M]]	+	[[Category: Vicario M]]
-	~~[[Category: Carbapenemase]]~~	+
-	~~[[Category: Hydrolase]]~~	+
-	~~[[Category: Phenyl boronic inhibitor~~]]	+

OCA at 22:57, 5 June 2019

OCA — Wed, 05 Jun 2019 22:57:37 GMT

←Older revision		Revision as of 22:57, 5 June 2019
Line 1:		Line 1:

	==Crystal structure of KPC-2 carbapenemase in complex with a phenyl boronic inhibitor.==		==Crystal structure of KPC-2 carbapenemase in complex with a phenyl boronic inhibitor.==
-	<StructureSection load='5mgi' size='340' side='right' caption='[[5mgi]], [[Resolution\|resolution]] 1.50Å' scene=''>	+	<StructureSection load='5mgi' size='340' side='right'caption='[[5mgi]], [[Resolution\|resolution]] 1.50Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[5mgi]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5MGI OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5MGI FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[5mgi]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/"bacillus_oxytocus_perniciosus"_flugge_1886 "bacillus oxytocus perniciosus" flugge 1886]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5MGI OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5MGI FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=6YV:(~{E})-3-[2-(dihydroxyboranyl)phenyl]prop-2-enoic+acid'>6YV</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=6YV:(~{E})-3-[2-(dihydroxyboranyl)phenyl]prop-2-enoic+acid'>6YV</scene></td></tr>
		+	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[5ll7\|5ll7]]</td></tr>
		+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">bla, kpc, kpc2 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=571 "Bacillus oxytocus perniciosus" Flugge 1886])</td></tr>
	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Beta-lactamase Beta-lactamase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.5.2.6 3.5.2.6] </span></td></tr>		<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Beta-lactamase Beta-lactamase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.5.2.6 3.5.2.6] </span></td></tr>
	<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5mgi FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5mgi OCA], [http://pdbe.org/5mgi PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5mgi RCSB], [http://www.ebi.ac.uk/pdbsum/5mgi PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5mgi ProSAT]</span></td></tr>		<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5mgi FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5mgi OCA], [http://pdbe.org/5mgi PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5mgi RCSB], [http://www.ebi.ac.uk/pdbsum/5mgi PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5mgi ProSAT]</span></td></tr>
	</table>		</table>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	The emergence and dissemination of multidrug resistant (MDR) pathogens resistant to nearly all available antibiotics poses a significant threat in clinical therapy. Among them, Klebsiella pneumoniae clinical isolates overexpressing KPC-2 carbapenemase are the most worrisome, extending bacterial resistance to last-resort carbapenems. In this study, we investigate the molecular recognition requirements in the KPC-2 active site by small phenylboronic acid derivatives. Four new phenylboronic acid derivatives were designed and tested against KPC-2. For the most active, despite their simple chemical structures, nanomolar affinity was achieved. The new derivatives restored susceptibility to meropenem in clinical strains overexpressing KPC-2. Moreover, no cytotoxicity was detected in cell-viability assays, which further validated the designed leads. Two crystallographic binary complexes of the best inhibitors binding KPC-2 were obtained at high resolution. Kinetic descriptions of slow binding, time-dependent inhibition, and interaction geometries in KPC-2 were fully investigated. This study will ultimately lead toward the optimization and development of more-effective KPC-2 inhibitors.
		+
		+	Phenylboronic Acid Derivatives as Validated Leads Active in Clinical Strains Overexpressing KPC-2: A Step against Bacterial Resistance.,Celenza G, Vicario M, Bellio P, Linciano P, Perilli M, Oliver A, Blazquez J, Cendron L, Tondi D ChemMedChem. 2018 Apr 6;13(7):713-724. doi: 10.1002/cmdc.201700788. Epub 2018 Feb, 20. PMID:29356380<ref>PMID:29356380</ref>
		+
		+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
		+	</div>
		+	<div class="pdbe-citations 5mgi" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Beta-lactamase 3D structures\|Beta-lactamase 3D structures]]
		+	== References ==
		+	<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
		+	[[Category: Bacillus oxytocus perniciosus flugge 1886]]
	[[Category: Beta-lactamase]]		[[Category: Beta-lactamase]]
		+	[[Category: Large Structures]]
	[[Category: Bellio, P]]		[[Category: Bellio, P]]
	[[Category: Celenza, G]]		[[Category: Celenza, G]]

OCA at 06:17, 14 March 2018

OCA — Wed, 14 Mar 2018 06:17:24 GMT

←Older revision		Revision as of 06:17, 14 March 2018
Line 1:		Line 1:
-	'''Unreleased structure'''

-	~~The entry~~ 5mgi is ~~ON HOLD until Paper Publication~~	+	==Crystal structure of KPC-2 carbapenemase in complex with a phenyl boronic inhibitor.==
-		+	<StructureSection load='5mgi' size='340' side='right' caption='[[5mgi]], [[Resolution\|resolution]] 1.50Å' scene=''>
-	~~Authors~~: ~~Vicario~~, M., ~~Celenza, G~~., ~~Bellio, P~~., ~~Perilli, M~~.G.~~, Tondi, D~~., ~~Cendron~~, L.	+	== Structural highlights ==
-		+	<table><tr><td colspan='2'>[[5mgi]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5MGI OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5MGI FirstGlance]. <br>
-	~~Description~~: ~~Crystal structure of KPC~~-~~2 carbapenemase in complex with a phenyl boronic inhibitor.~~	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=6YV:(~{E})-3-[2-(dihydroxyboranyl)phenyl]prop-2-enoic+acid'>6YV</scene></td></tr>
-	[[Category: ~~Unreleased Structures~~]]	+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Beta-lactamase Beta-lactamase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.5.2.6 3.5.2.6] </span></td></tr>
		+	<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5mgi FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5mgi OCA], [http://pdbe.org/5mgi PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5mgi RCSB], [http://www.ebi.ac.uk/pdbsum/5mgi PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5mgi ProSAT]</span></td></tr>
		+	</table>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Beta-lactamase]]
		+	[[Category: Bellio, P]]
	[[Category: Celenza, G]]		[[Category: Celenza, G]]
		+	[[Category: Cendron, L]]
		+	[[Category: Perilli, M G]]
	[[Category: Tondi, D]]		[[Category: Tondi, D]]
-	[[Category: Perilli, M.G]]
-	[[Category: Cendron, L]]
-	[[Category: Bellio, P]]
	[[Category: Vicario, M]]		[[Category: Vicario, M]]
		+	[[Category: Carbapenemase]]
		+	[[Category: Hydrolase]]
		+	[[Category: Phenyl boronic inhibitor]]

OCA at 11:17, 9 March 2017

OCA — Thu, 09 Mar 2017 11:17:08 GMT

←Older revision		Revision as of 11:17, 9 March 2017
Line 7:		Line 7:
	Description: Crystal structure of KPC-2 carbapenemase in complex with a phenyl boronic inhibitor.		Description: Crystal structure of KPC-2 carbapenemase in complex with a phenyl boronic inhibitor.
	[[Category: Unreleased Structures]]		[[Category: Unreleased Structures]]
		+	[[Category: Celenza, G]]
	[[Category: Tondi, D]]		[[Category: Tondi, D]]
		+	[[Category: Perilli, M.G]]
	[[Category: Cendron, L]]		[[Category: Cendron, L]]
	[[Category: Bellio, P]]		[[Category: Bellio, P]]
-	[[Category: Celenza, G]]
-	[[Category: Perilli, M.G]]
	[[Category: Vicario, M]]		[[Category: Vicario, M]]

OCA at 18:58, 22 December 2016

OCA — Thu, 22 Dec 2016 18:58:49 GMT

←Older revision		Revision as of 18:58, 22 December 2016
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 5mgi is ON HOLD	+	The entry 5mgi is ON HOLD until Paper Publication

	Authors: Vicario, M., Celenza, G., Bellio, P., Perilli, M.G., Tondi, D., Cendron, L.		Authors: Vicario, M., Celenza, G., Bellio, P., Perilli, M.G., Tondi, D., Cendron, L.

OCA: Protected "5mgi" [edit=sysop:move=sysop]

OCA — Fri, 09 Dec 2016 16:49:46 GMT

Protected "5mgi" [edit=sysop:move=sysop]

←Older revision

Revision as of 16:49, 9 December 2016

OCA: New page: '''Unreleased structure''' The entry 5mgi is ON HOLD Authors: Vicario, M., Celenza, G., Bellio, P., Perilli, M.G., Tondi, D., Cendron, L. Description: Crystal structure of KPC-2 carbap...

OCA — Fri, 09 Dec 2016 16:49:44 GMT

New page: '''Unreleased structure''' The entry 5mgi is ON HOLD Authors: Vicario, M., Celenza, G., Bellio, P., Perilli, M.G., Tondi, D., Cendron, L. Description: Crystal structure of KPC-2 carbap...

New page

'''Unreleased structure'''

The entry 5mgi is ON HOLD

Authors: Vicario, M., Celenza, G., Bellio, P., Perilli, M.G., Tondi, D., Cendron, L.

Description: Crystal structure of KPC-2 carbapenemase in complex with a phenyl boronic inhibitor.
[[Category: Unreleased Structures]]
[[Category: Tondi, D]]
[[Category: Cendron, L]]
[[Category: Bellio, P]]
[[Category: Celenza, G]]
[[Category: Perilli, M.G]]
[[Category: Vicario, M]]