4de2 - Revision history

OCA at 14:33, 14 March 2024

2024-03-14T14:33:12Z

←Older revision		Revision as of 14:33, 14 March 2024
Line 4:		Line 4:
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[4de2]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Escherichia_coli Escherichia coli]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4DE2 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4DE2 FirstGlance]. <br>		<table><tr><td colspan='2'>[[4de2]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Escherichia_coli Escherichia coli]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4DE2 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4DE2 FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=DN3:3-[(DIMETHYLAMINO)METHYL]-N-[3-(1H-TETRAZOL-5-YL)PHENYL]BENZAMIDE'>DN3</scene>, <scene name='pdbligand=PCA:PYROGLUTAMIC+ACID'>PCA</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]] 1.4Å</td></tr>
		+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=DN3:3-[(DIMETHYLAMINO)METHYL]-N-[3-(1H-TETRAZOL-5-YL)PHENYL]BENZAMIDE'>DN3</scene>, <scene name='pdbligand=PCA:PYROGLUTAMIC+ACID'>PCA</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=4de2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4de2 OCA], [https://pdbe.org/4de2 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4de2 RCSB], [https://www.ebi.ac.uk/pdbsum/4de2 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4de2 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=4de2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4de2 OCA], [https://pdbe.org/4de2 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4de2 RCSB], [https://www.ebi.ac.uk/pdbsum/4de2 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4de2 ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
-	[[https://www.uniprot.org/uniprot/Q9L5C8_ECOLX Q9L5C8_ECOLX]]	+	[https://www.uniprot.org/uniprot/Q9L5C8_ECOLX Q9L5C8_ECOLX]
-	~~<div style="background-color:#fffaf0;">~~	+
-	~~== Publication Abstract from PubMed ==~~	+
-	The emergence of CTX-M class A extended-spectrum beta-lactamases poses a serious health threat to the public. We have applied structure-based design to improve the potency of a novel noncovalent tetrazole-containing CTX-M inhibitor (K(i) = 21 muM) more than 200-fold via structural modifications targeting two binding hot spots, a hydrophobic shelf formed by Pro167 and a polar site anchored by Asp240. Functional groups contacting each binding hot spot independently in initial designs were later combined to produce analogues with submicromolar potencies, including 6-trifluoromethyl-3H-benzoimidazole-4-carboxylic acid [3-(1H-tetrazol-5-yl)-phenyl]-amide, which had a K(i) value of 89 nM and reduced the MIC of cefotaxime by 64-fold in CTX-M-9 expressing Escherichia coli . The in vitro potency gains were accompanied by improvements in ligand efficiency (from 0.30 to 0.39) and LipE (from 1.37 to 3.86). These new analogues represent the first nM-affinity noncovalent inhibitors of a class A beta-lactamase. Their complex crystal structures provide valuable information about ligand binding for future inhibitor design.	+
-		+
-	Structure-Based Design of Potent and Ligand-Efficient Inhibitors of CTX-M Class A beta-Lactamase.,Nichols DA, Jaishankar P, Larson W, Smith E, Liu G, Beyrouthy R, Bonnet R, Renslo AR, Chen Y J Med Chem. 2012 Mar 8;55(5):2163-72. Epub 2012 Feb 14. PMID:22296601<ref>PMID:22296601</ref>	+
-		+
-	~~From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>~~	+
-	~~</div>~~	+
-	~~<div class="pdbe-citations 4de2" 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 08:14, 21 September 2022

2022-09-21T08:14:08Z

←Older revision		Revision as of 08:14, 21 September 2022
Line 1:		Line 1:

	==CTX-M-9 class A beta-lactamase complexed with compound 12==		==CTX-M-9 class A beta-lactamase complexed with compound 12==
-	<StructureSection load='4de2' size='340' side='right' caption='[[4de2]], [[Resolution\|resolution]] 1.40Å' scene=''>	+	<StructureSection load='4de2' size='340' side='right'caption='[[4de2]], [[Resolution\|resolution]] 1.40Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[4de2]] is a 2 chain structure with sequence from [~~http~~://en.wikipedia.org/wiki/~~"bacillus_coli"_migula_1895 "bacillus~~ coli~~" migula 1895~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4DE2 OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=4DE2 FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[4de2]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Escherichia_coli Escherichia coli]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4DE2 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4DE2 FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=DN3:3-[(DIMETHYLAMINO)METHYL]-N-[3-(1H-TETRAZOL-5-YL)PHENYL]BENZAMIDE'>DN3</scene>~~</td></tr>~~	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=DN3:3-[(DIMETHYLAMINO)METHYL]-N-[3-(1H-TETRAZOL-5-YL)PHENYL]BENZAMIDE'>DN3</scene>, <scene name='pdbligand=PCA:PYROGLUTAMIC+ACID'>PCA</scene></td></tr>
-	~~<tr id='NonStdRes'><td class="sblockLbl"><b>[[Non-Standard_Residue\|NonStd Res:]]</b></td><td class="sblockDat">~~<scene name='pdbligand=PCA:PYROGLUTAMIC+ACID'>PCA</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=4de2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4de2 OCA], [https://pdbe.org/4de2 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4de2 RCSB], [https://www.ebi.ac.uk/pdbsum/4de2 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4de2 ProSAT]</span></td></tr>
-	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3g2y\|3g2y]], [[3g2z\|3g2z]], [[3g30\|3g30]], [[3g31\|3g31]], [[3g32\|3g32]], [[3g35\|3g35]], [[4dds\|4dds]], [[4ddy\|4ddy]], [[4de0\|4de0]], [[4de1\|4de1]], [[4de3\|4de3]]</td></tr>	+
-	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">blaCTX-M-9, blaCTX-M-9a, blaCTX-M-9b, CTX-M ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=562 "Bacillus coli" Migula 1895])</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=4de2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4de2 OCA], [~~http~~://pdbe.org/4de2 PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=4de2 RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/4de2 PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=4de2 ProSAT]</span></td></tr>	+
	</table>		</table>
		+	== Function ==
		+	[[https://www.uniprot.org/uniprot/Q9L5C8_ECOLX Q9L5C8_ECOLX]]
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 22:		Line 20:

	==See Also==		==See Also==
-	*[[Beta-lactamase\|Beta-lactamase]]	+	*[[Beta-lactamase 3D structures\|Beta-lactamase 3D structures]]
	== References ==		== References ==
	<references/>		<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: ~~Bacillus~~ coli ~~migula 1895~~]]	+	[[Category: Escherichia coli]]
-	[[Category: ~~Beta-lactamase~~]]	+	[[Category: Large Structures]]
-	[[Category: Chen, Y]]	+	[[Category: Chen Y]]
-	[[Category: Nichols~~, D A]]~~	+	[[Category: Nichols DA]]
-	~~[[Category: Ctx-m]]~~	+
-	~~[[Category: Fragment]]~~	+
-	~~[[Category: Hydrolase-hydrolase inhibitor complex]]~~	+
-	~~[[Category: Molecular docking~~]]	+

OCA at 02:48, 11 December 2016

2016-12-11T02:48:45Z

←Older revision		Revision as of 02:48, 11 December 2016
Line 1:		Line 1:
		+
	==CTX-M-9 class A beta-lactamase complexed with compound 12==		==CTX-M-9 class A beta-lactamase complexed with compound 12==
	<StructureSection load='4de2' size='340' side='right' caption='[[4de2]], [[Resolution\|resolution]] 1.40Å' scene=''>		<StructureSection load='4de2' size='340' side='right' caption='[[4de2]], [[Resolution\|resolution]] 1.40Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[4de2]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/~~Escherichia_coli Escherichia~~ coli]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4DE2 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4DE2 FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[4de2]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/"bacillus_coli"_migula_1895 "bacillus coli" migula 1895]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4DE2 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4DE2 FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=DN3:3-[(DIMETHYLAMINO)METHYL]-N-[3-(1H-TETRAZOL-5-YL)PHENYL]BENZAMIDE'>DN3</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=DN3:3-[(DIMETHYLAMINO)METHYL]-N-[3-(1H-TETRAZOL-5-YL)PHENYL]BENZAMIDE'>DN3</scene></td></tr>
	<tr id='NonStdRes'><td class="sblockLbl"><b>[[Non-Standard_Residue\|NonStd Res:]]</b></td><td class="sblockDat"><scene name='pdbligand=PCA:PYROGLUTAMIC+ACID'>PCA</scene></td></tr>		<tr id='NonStdRes'><td class="sblockLbl"><b>[[Non-Standard_Residue\|NonStd Res:]]</b></td><td class="sblockDat"><scene name='pdbligand=PCA:PYROGLUTAMIC+ACID'>PCA</scene></td></tr>
	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3g2y\|3g2y]], [[3g2z\|3g2z]], [[3g30\|3g30]], [[3g31\|3g31]], [[3g32\|3g32]], [[3g35\|3g35]], [[4dds\|4dds]], [[4ddy\|4ddy]], [[4de0\|4de0]], [[4de1\|4de1]], [[4de3\|4de3]]</td></tr>		<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3g2y\|3g2y]], [[3g2z\|3g2z]], [[3g30\|3g30]], [[3g31\|3g31]], [[3g32\|3g32]], [[3g35\|3g35]], [[4dds\|4dds]], [[4ddy\|4ddy]], [[4de0\|4de0]], [[4de1\|4de1]], [[4de3\|4de3]]</td></tr>
-	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">blaCTX-M-9, blaCTX-M-9a, blaCTX-M-9b, CTX-M ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=562 ~~Escherichia~~ coli])</td></tr>	+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">blaCTX-M-9, blaCTX-M-9a, blaCTX-M-9b, CTX-M ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=562 "Bacillus coli" Migula 1895])</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=4de2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4de2 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4de2 RCSB], [http://www.ebi.ac.uk/pdbsum/4de2 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=4de2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4de2 OCA], [http://pdbe.org/4de2 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4de2 RCSB], [http://www.ebi.ac.uk/pdbsum/4de2 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4de2 ProSAT]</span></td></tr>
	</table>		</table>
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
Line 18:		Line 19:
	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>		From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
	</div>		</div>
		+	<div class="pdbe-citations 4de2" style="background-color:#fffaf0;"></div>

	==See Also==		==See Also==
Line 25:		Line 27:
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
		+	[[Category: Bacillus coli migula 1895]]
	[[Category: Beta-lactamase]]		[[Category: Beta-lactamase]]
-	[[Category: Escherichia coli]]
	[[Category: Chen, Y]]		[[Category: Chen, Y]]
	[[Category: Nichols, D A]]		[[Category: Nichols, D A]]

OCA at 16:47, 9 December 2014

2014-12-09T16:47:58Z

←Older revision		Revision as of 16:47, 9 December 2014
Line 1:		Line 1:
-	[[~~Image:~~4de2.~~png~~\|~~left~~\|~~200px~~]]	+	==CTX-M-9 class A beta-lactamase complexed with compound 12==
		+	<StructureSection load='4de2' size='340' side='right' caption='[[4de2]], [[Resolution\|resolution]] 1.40Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[4de2]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Escherichia_coli Escherichia coli]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4DE2 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4DE2 FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=DN3:3-[(DIMETHYLAMINO)METHYL]-N-[3-(1H-TETRAZOL-5-YL)PHENYL]BENZAMIDE'>DN3</scene></td></tr>
		+	<tr id='NonStdRes'><td class="sblockLbl"><b>[[Non-Standard_Residue\|NonStd Res:]]</b></td><td class="sblockDat"><scene name='pdbligand=PCA:PYROGLUTAMIC+ACID'>PCA</scene></td></tr>
		+	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3g2y\|3g2y]], [[3g2z\|3g2z]], [[3g30\|3g30]], [[3g31\|3g31]], [[3g32\|3g32]], [[3g35\|3g35]], [[4dds\|4dds]], [[4ddy\|4ddy]], [[4de0\|4de0]], [[4de1\|4de1]], [[4de3\|4de3]]</td></tr>
		+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">blaCTX-M-9, blaCTX-M-9a, blaCTX-M-9b, CTX-M ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=562 Escherichia coli])</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=4de2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4de2 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4de2 RCSB], [http://www.ebi.ac.uk/pdbsum/4de2 PDBsum]</span></td></tr>
		+	</table>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	The emergence of CTX-M class A extended-spectrum beta-lactamases poses a serious health threat to the public. We have applied structure-based design to improve the potency of a novel noncovalent tetrazole-containing CTX-M inhibitor (K(i) = 21 muM) more than 200-fold via structural modifications targeting two binding hot spots, a hydrophobic shelf formed by Pro167 and a polar site anchored by Asp240. Functional groups contacting each binding hot spot independently in initial designs were later combined to produce analogues with submicromolar potencies, including 6-trifluoromethyl-3H-benzoimidazole-4-carboxylic acid [3-(1H-tetrazol-5-yl)-phenyl]-amide, which had a K(i) value of 89 nM and reduced the MIC of cefotaxime by 64-fold in CTX-M-9 expressing Escherichia coli . The in vitro potency gains were accompanied by improvements in ligand efficiency (from 0.30 to 0.39) and LipE (from 1.37 to 3.86). These new analogues represent the first nM-affinity noncovalent inhibitors of a class A beta-lactamase. Their complex crystal structures provide valuable information about ligand binding for future inhibitor design.

-	~~{{STRUCTURE_4de2\| PDB=4de2 \| SCENE= }}~~	+	Structure-Based Design of Potent and Ligand-Efficient Inhibitors of CTX-M Class A beta-Lactamase.,Nichols DA, Jaishankar P, Larson W, Smith E, Liu G, Beyrouthy R, Bonnet R, Renslo AR, Chen Y J Med Chem. 2012 Mar 8;55(5):2163-72. Epub 2012 Feb 14. PMID:22296601<ref>PMID:22296601</ref>

-	~~===CTX-M-9 class A beta-lactamase complexed with compound 12===~~	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-		+	</div>
-	~~{{ABSTRACT_PUBMED_22296601}}~~	+
-		+
-	~~==About this Structure==~~	+
-	~~[[4de2]] is~~ a ~~2 chain structure with sequence from [http://en~~.~~wikipedia~~.~~org/wiki/Escherichia_coli Escherichia coli]~~. ~~Full crystallographic information is available from [http:~~/~~/oca.weizmann.ac.il/oca-bin/ocashort?id=4DE2 OCA].~~	+

	==See Also==		==See Also==
	*[[Beta-lactamase\|Beta-lactamase]]		*[[Beta-lactamase\|Beta-lactamase]]
-		+	== References ==
-	==~~Reference~~==	+	<references/>
-	<~~ref group="xtra">PMID:022296601<~~/~~ref~~><~~references group="xtra"~~/>	+	__TOC__
		+	</StructureSection>
	[[Category: Beta-lactamase]]		[[Category: Beta-lactamase]]
	[[Category: Escherichia coli]]		[[Category: Escherichia coli]]
-	[[Category: Chen, Y.]]	+	[[Category: Chen, Y]]
-	[[Category: Nichols, D A.]]	+	[[Category: Nichols, D A]]
	[[Category: Ctx-m]]		[[Category: Ctx-m]]
	[[Category: Fragment]]		[[Category: Fragment]]
	[[Category: Hydrolase-hydrolase inhibitor complex]]		[[Category: Hydrolase-hydrolase inhibitor complex]]
	[[Category: Molecular docking]]		[[Category: Molecular docking]]

OCA at 21:52, 20 October 2012

2012-10-20T21:52:50Z

←Older revision		Revision as of 21:52, 20 October 2012
Line 8:		Line 8:

	==About this Structure==		==About this Structure==
-	[[4de2]] is a 2 chain structure ~~of [[Beta-lactamase]]~~ with sequence from [http://en.wikipedia.org/wiki/Escherichia_coli Escherichia coli]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4DE2 OCA].	+	[[4de2]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Escherichia_coli Escherichia coli]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4DE2 OCA].

	==See Also==		==See Also==

OCA at 14:33, 27 July 2012

2012-07-27T14:33:03Z

←Older revision		Revision as of 14:33, 27 July 2012
Line 1:		Line 1:
-	[[Image:4de2.~~jpg~~\|left\|200px]]	+	[[Image:4de2.png\|left\|200px]]

-	<!--
-	The line below this paragraph, containing "STRUCTURE_4de2", creates the "Structure Box" on the page.
-	You may change the PDB parameter (which sets the PDB file loaded into the applet)
-	or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
-	or leave the SCENE parameter empty for the default display.
-	-->
	{{STRUCTURE_4de2\| PDB=4de2 \| SCENE= }}		{{STRUCTURE_4de2\| PDB=4de2 \| SCENE= }}

	===CTX-M-9 class A beta-lactamase complexed with compound 12===		===CTX-M-9 class A beta-lactamase complexed with compound 12===

-
-	<!--
-	The line below this paragraph, {{ABSTRACT_PUBMED_22296601}}, adds the Publication Abstract to the page
-	(as it appears on PubMed at http://www.pubmed.gov), where 22296601 is the PubMed ID number.
-	-->
	{{ABSTRACT_PUBMED_22296601}}		{{ABSTRACT_PUBMED_22296601}}

	==About this Structure==		==About this Structure==
-	[[4de2]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Escherichia_coli Escherichia coli]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4DE2 OCA].	+	[[4de2]] is a 2 chain structure of [[Beta-lactamase]] with sequence from [http://en.wikipedia.org/wiki/Escherichia_coli Escherichia coli]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4DE2 OCA].
		+
		+	==See Also==
		+	*[[Beta-lactamase\|Beta-lactamase]]

	==Reference==		==Reference==

OCA at 07:43, 28 March 2012

2012-03-28T07:43:05Z

←Older revision		Revision as of 07:43, 28 March 2012
Line 1:		Line 1:
-	~~'''Unreleased structure'''~~	+	[[Image:4de2.jpg\|left\|200px]]

-	The ~~entry 4de2~~ is ~~ON HOLD~~ ~~until Paper Publication~~	+	<!--
		+	The line below this paragraph, containing "STRUCTURE_4de2", creates the "Structure Box" on the page.
		+	You may change the PDB parameter (which sets the PDB file loaded into the applet)
		+	or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
		+	or leave the SCENE parameter empty for the default display.
		+	-->
		+	{{STRUCTURE_4de2\| PDB=4de2 \| SCENE= }}

-	~~Authors: Nichols, D.~~A~~., Chen, Y.~~	+	===CTX-M-9 class A beta-lactamase complexed with compound 12===

-	~~Description~~: ~~CTX~~-M-~~9 class A beta~~-lactamase ~~complexed with compound 12~~	+
		+	<!--
		+	The line below this paragraph, {{ABSTRACT_PUBMED_22296601}}, adds the Publication Abstract to the page
		+	(as it appears on PubMed at http://www.pubmed.gov), where 22296601 is the PubMed ID number.
		+	-->
		+	{{ABSTRACT_PUBMED_22296601}}
		+
		+	==About this Structure==
		+	[[4de2]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Escherichia_coli Escherichia coli]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4DE2 OCA].
		+
		+	==Reference==
		+	<ref group="xtra">PMID:022296601</ref><references group="xtra"/>
		+	[[Category: Beta-lactamase]]
		+	[[Category: Escherichia coli]]
		+	[[Category: Chen, Y.]]
		+	[[Category: Nichols, D A.]]
		+	[[Category: Ctx-m]]
		+	[[Category: Fragment]]
		+	[[Category: Hydrolase-hydrolase inhibitor complex]]
		+	[[Category: Molecular docking]]

OCA at 07:01, 1 February 2012

2012-02-01T07:01:08Z

←Older revision		Revision as of 07:01, 1 February 2012
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 4de2 is ON HOLD	+	The entry 4de2 is ON HOLD until Paper Publication

	Authors: Nichols, D.A., Chen, Y.		Authors: Nichols, D.A., Chen, Y.

	Description: CTX-M-9 class A beta-lactamase complexed with compound 12		Description: CTX-M-9 class A beta-lactamase complexed with compound 12

OCA: Protected "4de2" [edit=sysop:move=sysop]

2012-01-25T06:13:19Z

Protected "4de2" [edit=sysop:move=sysop]

←Older revision

Revision as of 06:13, 25 January 2012

OCA: New page: '''Unreleased structure''' The entry 4de2 is ON HOLD Authors: Nichols, D.A., Chen, Y. Description: CTX-M-9 class A beta-lactamase complexed with compound 12

2012-01-25T06:13:18Z

New page: '''Unreleased structure''' The entry 4de2 is ON HOLD Authors: Nichols, D.A., Chen, Y. Description: CTX-M-9 class A beta-lactamase complexed with compound 12

New page

'''Unreleased structure'''

The entry 4de2 is ON HOLD

Authors: Nichols, D.A., Chen, Y.

Description: CTX-M-9 class A beta-lactamase complexed with compound 12