4c1d - Revision history

OCA at 12:01, 20 December 2023

2023-12-20T12:01:37Z

←Older revision		Revision as of 12:01, 20 December 2023
Line 4:		Line 4:
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[4c1d]] 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=4C1D OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4C1D FirstGlance]. <br>		<table><tr><td colspan='2'>[[4c1d]] 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=4C1D OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4C1D FirstGlance]. <br>
-	</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=NA:SODIUM+ION'>NA</scene>, <scene name='pdbligand=X8Z:L-CAPTOPRIL'>X8Z</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]] 1.198Å</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=NA:SODIUM+ION'>NA</scene>, <scene name='pdbligand=X8Z:L-CAPTOPRIL'>X8Z</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=4c1d FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4c1d OCA], [https://pdbe.org/4c1d PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4c1d RCSB], [https://www.ebi.ac.uk/pdbsum/4c1d PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4c1d 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=4c1d FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4c1d OCA], [https://pdbe.org/4c1d PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4c1d RCSB], [https://www.ebi.ac.uk/pdbsum/4c1d PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4c1d ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
-	[[https://www.uniprot.org/uniprot/Q9K2N0_PSEAI Q9K2N0_PSEAI]]	+	[https://www.uniprot.org/uniprot/Q9K2N0_PSEAI Q9K2N0_PSEAI]
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	beta-Lactams are the most successful antibacterials, but their effectiveness is threatened by resistance, most importantly by production of serine- and metallo-beta-lactamases (MBLs). MBLs are of increasing concern because they catalyse the hydrolysis of almost all beta-lactam antibiotics, including recent generation carbapenems. Clinically useful serine-beta-lactamase inhibitors have been developed, but such inhibitors are not available for MBLs. l-Captopril, used to treat hypertension via angiotensin-converting enzyme inhibition, has been reported to inhibit MBLs by chelating to the active site zinc ions via its thiol(ate). We report systematic studies on B1 MBL inhibition by all four captopril stereoisomers. High resolution crystal structures of three MBLs (IMP-1, BcII and VIM-2) in complex with either l-or d-captopril stereoisomers reveal correlations between the binding modes and inhibition potency. The results will be useful in the design of MBL inhibitors with the breadth of selectivity required for clinical application against carbapenem-resistant Enterobacteriaceae and other MBL mediated resistant infections.
		+
		+	Structural basis of metallo-beta-lactamase inhibition by captopril stereoisomers.,Brem J, van Berkel SS, Zollman D, Lee SY, Gileadi O, McHugh PJ, Walsh TR, McDonough MA, Schofield CJ Antimicrob Agents Chemother. 2015 Oct 19. pii: AAC.01335-15. PMID:26482303<ref>PMID:26482303</ref>
		+
		+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
		+	</div>
		+	<div class="pdbe-citations 4c1d" style="background-color:#fffaf0;"></div>

	==See Also==		==See Also==
	*[[Beta-lactamase 3D structures\|Beta-lactamase 3D structures]]		*[[Beta-lactamase 3D structures\|Beta-lactamase 3D structures]]
		+	== References ==
		+	<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>

OCA at 17:20, 7 September 2022

2022-09-07T17:20:25Z

←Older revision		Revision as of 17:20, 7 September 2022
Line 3:		Line 3:
	<StructureSection load='4c1d' size='340' side='right'caption='[[4c1d]], [[Resolution\|resolution]] 1.20Å' scene=''>		<StructureSection load='4c1d' size='340' side='right'caption='[[4c1d]], [[Resolution\|resolution]] 1.20Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[4c1d]] is a 2 chain structure with sequence from [~~http~~://en.wikipedia.org/wiki/~~"bacillus_aeruginosus"_(schroeter_1872)_trevisan_1885 "bacillus aeruginosus" (schroeter 1872) trevisan 1885~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4C1D OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=4C1D FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[4c1d]] 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=4C1D OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4C1D FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=FMT:FORMIC+ACID'>FMT</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</scene>, <scene name='pdbligand=X8Z:L-CAPTOPRIL'>X8Z</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene~~></td></tr>~~	+	</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=NA:SODIUM+ION'>NA</scene>, <scene name='pdbligand=X8Z:L-CAPTOPRIL'>X8Z</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
-	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4bz3\|4bz3]], [[4c09\|4c09]], [[4c1c\|4c1c]], [[4c1e\|4c1e]], [[4c1f\|4c1f]], [[4c1g\|4c1g]], [[4c1h\|4c1h]]</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=4c1d FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4c1d OCA], [https://pdbe.org/4c1d PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4c1d RCSB], [https://www.ebi.ac.uk/pdbsum/4c1d PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4c1d 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=4c1d FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4c1d OCA], [~~http~~://pdbe.org/4c1d PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=4c1d RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/4c1d PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=4c1d ProSAT]</span></td></tr>	+
	</table>		</table>
-	~~<div style~~=~~"background-color:#fffaf0;">~~	+	== Function ==
-	=~~= Publication Abstract from PubMed~~ ==	+	[[https://www.uniprot.org/uniprot/Q9K2N0_PSEAI Q9K2N0_PSEAI]]
-	beta-Lactams are the most successful antibacterials, but their effectiveness is threatened by resistance, most importantly by production of serine- and metallo-beta-lactamases (MBLs). MBLs are of increasing concern because they catalyse the hydrolysis of almost all beta-lactam antibiotics, including recent generation carbapenems. Clinically useful serine-beta-lactamase inhibitors have been developed, but such inhibitors are not available for MBLs. l-Captopril, used to treat hypertension via angiotensin-converting enzyme inhibition, has been reported to inhibit MBLs by chelating to the active site zinc ions via its thiol(ate). We report systematic studies on B1 MBL inhibition by all four captopril stereoisomers. High resolution crystal structures of three MBLs (IMP-1, BcII and VIM-2) in complex with either l-or d-captopril stereoisomers reveal correlations between the binding modes and inhibition potency. The results will be useful in the design of MBL inhibitors with the breadth of selectivity required for clinical application against carbapenem-resistant Enterobacteriaceae and other MBL mediated resistant infections.	+
-		+
-	Structural basis of metallo-beta-lactamase inhibition by captopril stereoisomers.,Brem J, van Berkel SS, Zollman D, Lee SY, Gileadi O, McHugh PJ, Walsh TR, McDonough MA, Schofield CJ Antimicrob Agents Chemother. 2015 Oct 19. pii: ~~AAC.01335-15. PMID:26482303<ref>PMID:26482303<~~/~~ref>~~	+
-		+
-	~~From MEDLINE®~~/~~PubMed®, a database of the U~~.S. ~~National Library of Medicine.<br>~~	+
-	</~~div>~~	+
-	~~<div class="pdbe-citations 4c1d" style="background-color:#fffaf0;"><~~/~~div>~~	+

	==See Also==		==See Also==
	*[[Beta-lactamase 3D structures\|Beta-lactamase 3D structures]]		*[[Beta-lactamase 3D structures\|Beta-lactamase 3D structures]]
-	== References ==
-	<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: Beta-lactamase]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: ~~Berkel, S S.van~~]]	+	[[Category: Pseudomonas aeruginosa]]
-	[[Category: Brem, J]]	+	[[Category: Brem J]]
-	[[Category: McDonough~~, M A~~]]	+	[[Category: McDonough MA]]
-	[[Category: Schofield~~, C J~~]]	+	[[Category: Schofield CJ]]
-	[[Category: Zollman, D]]	+	[[Category: Zollman D]]
-	[[Category: ~~Antibiotic resistance]]~~	+	[[Category: Van Berkel SS]]
-	~~[[Category: Hydrolase~~]]	+

OCA at 16:39, 29 January 2020

2020-01-29T16:39:42Z

←Older revision		Revision as of 16:39, 29 January 2020
Line 1:		Line 1:

	==Crystal structure of the metallo-beta-lactamase VIM-2 with L-captopril==		==Crystal structure of the metallo-beta-lactamase VIM-2 with L-captopril==
-	<StructureSection load='4c1d' size='340' side='right' caption='[[4c1d]], [[Resolution\|resolution]] 1.20Å' scene=''>	+	<StructureSection load='4c1d' size='340' side='right'caption='[[4c1d]], [[Resolution\|resolution]] 1.20Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[4c1d]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/"bacillus_aeruginosus"_(schroeter_1872)_trevisan_1885 "bacillus aeruginosus" (schroeter 1872) trevisan 1885]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4C1D OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4C1D FirstGlance]. <br>		<table><tr><td colspan='2'>[[4c1d]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/"bacillus_aeruginosus"_(schroeter_1872)_trevisan_1885 "bacillus aeruginosus" (schroeter 1872) trevisan 1885]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4C1D OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4C1D FirstGlance]. <br>
Line 18:		Line 18:
	</div>		</div>
	<div class="pdbe-citations 4c1d" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 4c1d" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Beta-lactamase 3D structures\|Beta-lactamase 3D structures]]
	== References ==		== References ==
	<references/>		<references/>
Line 23:		Line 26:
	</StructureSection>		</StructureSection>
	[[Category: Beta-lactamase]]		[[Category: Beta-lactamase]]
		+	[[Category: Large Structures]]
	[[Category: Berkel, S S.van]]		[[Category: Berkel, S S.van]]
	[[Category: Brem, J]]		[[Category: Brem, J]]

OCA at 07:36, 22 February 2018

2018-02-22T07:36:22Z

←Older revision		Revision as of 07:36, 22 February 2018
Line 1:		Line 1:
		+
	==Crystal structure of the metallo-beta-lactamase VIM-2 with L-captopril==		==Crystal structure of the metallo-beta-lactamase VIM-2 with L-captopril==
	<StructureSection load='4c1d' size='340' side='right' caption='[[4c1d]], [[Resolution\|resolution]] 1.20Å' scene=''>		<StructureSection load='4c1d' size='340' side='right' caption='[[4c1d]], [[Resolution\|resolution]] 1.20Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[4c1d]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4C1D OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4C1D FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[4c1d]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/"bacillus_aeruginosus"_(schroeter_1872)_trevisan_1885 "bacillus aeruginosus" (schroeter 1872) trevisan 1885]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4C1D OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4C1D FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=FMT:FORMIC+ACID'>FMT</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</scene>, <scene name='pdbligand=X8Z:L-CAPTOPRIL'>X8Z</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=FMT:FORMIC+ACID'>FMT</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</scene>, <scene name='pdbligand=X8Z:L-CAPTOPRIL'>X8Z</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4bz3\|4bz3]], [[4c09\|4c09]], [[4c1c\|4c1c]], [[4c1e\|4c1e]], [[4c1f\|4c1f]], [[4c1g\|4c1g]], [[4c1h\|4c1h]]</td></tr>		<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4bz3\|4bz3]], [[4c09\|4c09]], [[4c1c\|4c1c]], [[4c1e\|4c1e]], [[4c1f\|4c1f]], [[4c1g\|4c1g]], [[4c1h\|4c1h]]</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=4c1d FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4c1d OCA], [http://pdbe.org/4c1d PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4c1d RCSB], [http://www.ebi.ac.uk/pdbsum/4c1d PDBsum]</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=4c1d FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4c1d OCA], [http://pdbe.org/4c1d PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4c1d RCSB], [http://www.ebi.ac.uk/pdbsum/4c1d PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4c1d ProSAT]</span></td></tr>
	</table>		</table>
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
Line 17:		Line 18:
	</div>		</div>
	<div class="pdbe-citations 4c1d" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 4c1d" style="background-color:#fffaf0;"></div>
-
-	==See Also==
-	*[[Beta-lactamase\|Beta-lactamase]]
	== References ==		== References ==
	<references/>		<references/>
Line 25:		Line 23:
	</StructureSection>		</StructureSection>
	[[Category: Beta-lactamase]]		[[Category: Beta-lactamase]]
		+	[[Category: Berkel, S S.van]]
	[[Category: Brem, J]]		[[Category: Brem, J]]
	[[Category: McDonough, M A]]		[[Category: McDonough, M A]]
	[[Category: Schofield, C J]]		[[Category: Schofield, C J]]
	[[Category: Zollman, D]]		[[Category: Zollman, D]]
-	[[Category: VanBerkel, S S]]
	[[Category: Antibiotic resistance]]		[[Category: Antibiotic resistance]]
	[[Category: Hydrolase]]		[[Category: Hydrolase]]

OCA at 18:49, 30 November 2015

2015-11-30T18:49:47Z

←Older revision		Revision as of 18:49, 30 November 2015
Line 6:		Line 6:
	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4bz3\|4bz3]], [[4c09\|4c09]], [[4c1c\|4c1c]], [[4c1e\|4c1e]], [[4c1f\|4c1f]], [[4c1g\|4c1g]], [[4c1h\|4c1h]]</td></tr>		<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4bz3\|4bz3]], [[4c09\|4c09]], [[4c1c\|4c1c]], [[4c1e\|4c1e]], [[4c1f\|4c1f]], [[4c1g\|4c1g]], [[4c1h\|4c1h]]</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=4c1d FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4c1d OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4c1d RCSB], [http://www.ebi.ac.uk/pdbsum/4c1d PDBsum]</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=4c1d FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4c1d OCA], [http://pdbe.org/4c1d PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4c1d RCSB], [http://www.ebi.ac.uk/pdbsum/4c1d PDBsum]</span></td></tr>
	</table>		</table>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	beta-Lactams are the most successful antibacterials, but their effectiveness is threatened by resistance, most importantly by production of serine- and metallo-beta-lactamases (MBLs). MBLs are of increasing concern because they catalyse the hydrolysis of almost all beta-lactam antibiotics, including recent generation carbapenems. Clinically useful serine-beta-lactamase inhibitors have been developed, but such inhibitors are not available for MBLs. l-Captopril, used to treat hypertension via angiotensin-converting enzyme inhibition, has been reported to inhibit MBLs by chelating to the active site zinc ions via its thiol(ate). We report systematic studies on B1 MBL inhibition by all four captopril stereoisomers. High resolution crystal structures of three MBLs (IMP-1, BcII and VIM-2) in complex with either l-or d-captopril stereoisomers reveal correlations between the binding modes and inhibition potency. The results will be useful in the design of MBL inhibitors with the breadth of selectivity required for clinical application against carbapenem-resistant Enterobacteriaceae and other MBL mediated resistant infections.
		+
		+	Structural basis of metallo-beta-lactamase inhibition by captopril stereoisomers.,Brem J, van Berkel SS, Zollman D, Lee SY, Gileadi O, McHugh PJ, Walsh TR, McDonough MA, Schofield CJ Antimicrob Agents Chemother. 2015 Oct 19. pii: AAC.01335-15. PMID:26482303<ref>PMID:26482303</ref>
		+
		+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
		+	</div>
		+	<div class="pdbe-citations 4c1d" style="background-color:#fffaf0;"></div>

	==See Also==		==See Also==
	*[[Beta-lactamase\|Beta-lactamase]]		*[[Beta-lactamase\|Beta-lactamase]]
		+	== References ==
		+	<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>

OCA at 11:54, 18 March 2015

2015-03-18T11:54:45Z

←Older revision		Revision as of 11:54, 18 March 2015
Line 8:		Line 8:
	<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=4c1d FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4c1d OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4c1d RCSB], [http://www.ebi.ac.uk/pdbsum/4c1d PDBsum]</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=4c1d FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4c1d OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4c1d RCSB], [http://www.ebi.ac.uk/pdbsum/4c1d PDBsum]</span></td></tr>
	</table>		</table>
		+
		+	==See Also==
		+	*[[Beta-lactamase\|Beta-lactamase]]
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>

OCA at 10:02, 20 January 2015

2015-01-20T10:02:26Z

←Older revision		Revision as of 10:02, 20 January 2015
Line 3:		Line 3:
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[4c1d]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4C1D OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4C1D FirstGlance]. <br>		<table><tr><td colspan='2'>[[4c1d]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4C1D OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4C1D FirstGlance]. <br>
-	</td></tr><tr><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=FMT:FORMIC+ACID'>FMT</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</scene>, <scene name='pdbligand=X8Z:L-CAPTOPRIL'>X8Z</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene><br>	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=FMT:FORMIC+ACID'>FMT</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</scene>, <scene name='pdbligand=X8Z:L-CAPTOPRIL'>X8Z</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
-	<tr><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4bz3\|4bz3]], [[4c09\|4c09]], [[4c1c\|4c1c]], [[4c1e\|4c1e]], [[4c1f\|4c1f]], [[4c1g\|4c1g]], [[4c1h\|4c1h]]</td></tr>	+	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4bz3\|4bz3]], [[4c09\|4c09]], [[4c1c\|4c1c]], [[4c1e\|4c1e]], [[4c1f\|4c1f]], [[4c1g\|4c1g]], [[4c1h\|4c1h]]</td></tr>
-	<tr><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><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4c1d FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4c1d OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4c1d RCSB], [http://www.ebi.ac.uk/pdbsum/4c1d PDBsum]</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=4c1d FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4c1d OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4c1d RCSB], [http://www.ebi.ac.uk/pdbsum/4c1d PDBsum]</span></td></tr>
-	<table>	+	</table>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
	[[Category: Beta-lactamase]]		[[Category: Beta-lactamase]]
-	[[Category: Brem, J.]]	+	[[Category: Brem, J]]
-	[[Category: McDonough, M A.]]	+	[[Category: McDonough, M A]]
-	[[Category: Schofield, C J.]]	+	[[Category: Schofield, C J]]
-	[[Category: Zollman, D.]]	+	[[Category: Zollman, D]]
-	[[Category: VanBerkel, S S.]]	+	[[Category: VanBerkel, S S]]
	[[Category: Antibiotic resistance]]		[[Category: Antibiotic resistance]]
	[[Category: Hydrolase]]		[[Category: Hydrolase]]

OCA at 05:38, 24 September 2014

2014-09-24T05:38:53Z

←Older revision		Revision as of 05:38, 24 September 2014
Line 1:		Line 1:
-	==Crystal structure of a beta lactamase ~~in complex~~ with ~~an inhibitor~~==	+	==Crystal structure of the metallo-beta-lactamase VIM-2 with L-captopril==
	<StructureSection load='4c1d' size='340' side='right' caption='[[4c1d]], [[Resolution\|resolution]] 1.20Å' scene=''>		<StructureSection load='4c1d' size='340' side='right' caption='[[4c1d]], [[Resolution\|resolution]] 1.20Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[4c1d]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4C1D OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4C1D FirstGlance]. <br>		<table><tr><td colspan='2'>[[4c1d]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4C1D OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4C1D FirstGlance]. <br>
	</td></tr><tr><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=FMT:FORMIC+ACID'>FMT</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</scene>, <scene name='pdbligand=X8Z:L-CAPTOPRIL'>X8Z</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene><br>		</td></tr><tr><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=FMT:FORMIC+ACID'>FMT</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</scene>, <scene name='pdbligand=X8Z:L-CAPTOPRIL'>X8Z</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene><br>
-	<tr><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4c1c\|4c1c]], [[4c1e\|4c1e]], [[4c1f\|4c1f]], [[4c1g\|4c1g]], [[4c1h\|4c1h]]</td></tr>	+	<tr><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4bz3\|4bz3]], [[4c09\|4c09]], [[4c1c\|4c1c]], [[4c1e\|4c1e]], [[4c1f\|4c1f]], [[4c1g\|4c1g]], [[4c1h\|4c1h]]</td></tr>
	<tr><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><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><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4c1d FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4c1d OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4c1d RCSB], [http://www.ebi.ac.uk/pdbsum/4c1d PDBsum]</span></td></tr>		<tr><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4c1d FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4c1d OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4c1d RCSB], [http://www.ebi.ac.uk/pdbsum/4c1d PDBsum]</span></td></tr>

OCA at 08:47, 27 August 2014

2014-08-27T08:47:30Z

←Older revision		Revision as of 08:47, 27 August 2014
Line 1:		Line 1:
-	'''~~Unreleased structure~~'''	+	==Crystal structure of a beta lactamase in complex with an inhibitor==
-		+	<StructureSection load='4c1d' size='340' side='right' caption='[[4c1d]], [[Resolution\|resolution]] 1.20Å' scene=''>
-	~~The entry~~ 4c1d is ~~ON HOLD until Paper Publication~~	+	== Structural highlights ==
-		+	<table><tr><td colspan='2'>[[4c1d]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4C1D OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4C1D FirstGlance]. <br>
-	~~Authors~~: ~~Zollman~~, D., ~~Brem~~, J., ~~McDonough~~, M.A., ~~vanBerkel~~, S.S., Schofield, C.J.	+	</td></tr><tr><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=FMT:FORMIC+ACID'>FMT</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</scene>, <scene name='pdbligand=X8Z:L-CAPTOPRIL'>X8Z</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene><br>
-		+	<tr><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4c1c\|4c1c]], [[4c1e\|4c1e]], [[4c1f\|4c1f]], [[4c1g\|4c1g]], [[4c1h\|4c1h]]</td></tr>
-	~~Description~~: ~~Crystal structure of a beta lactamase in complex with an inhibitor~~	+	<tr><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><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4c1d FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4c1d OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4c1d RCSB], [http://www.ebi.ac.uk/pdbsum/4c1d PDBsum]</span></td></tr>
		+	<table>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Beta-lactamase]]
		+	[[Category: Brem, J.]]
		+	[[Category: McDonough, M A.]]
		+	[[Category: Schofield, C J.]]
		+	[[Category: Zollman, D.]]
		+	[[Category: VanBerkel, S S.]]
		+	[[Category: Antibiotic resistance]]
		+	[[Category: Hydrolase]]

OCA: Protected "4c1d" [edit=sysop:move=sysop]

2013-08-21T07:37:06Z

Protected "4c1d" [edit=sysop:move=sysop]

←Older revision

Revision as of 07:37, 21 August 2013