4uaa - Revision history

OCA at 07:27, 27 September 2023

OCA — Wed, 27 Sep 2023 07:27:06 GMT

←Older revision		Revision as of 07:27, 27 September 2023
Line 4:		Line 4:
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[4uaa]] 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=4UAA OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4UAA FirstGlance]. <br>		<table><tr><td colspan='2'>[[4uaa]] 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=4UAA OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4UAA FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=3GK:N-[3-(2H-TETRAZOL-5-YL)PHENYL]-6-(TRIFLUOROMETHYL)-1H-BENZIMIDAZOLE-4-CARBOXAMIDE'>3GK</scene>, <scene name='pdbligand=PCA:PYROGLUTAMIC+ACID'>PCA</scene>, <scene name='pdbligand=PO4:PHOSPHATE+ION'>PO4</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]] 0.86Å</td></tr>
		+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=3GK:N-[3-(2H-TETRAZOL-5-YL)PHENYL]-6-(TRIFLUOROMETHYL)-1H-BENZIMIDAZOLE-4-CARBOXAMIDE'>3GK</scene>, <scene name='pdbligand=PCA:PYROGLUTAMIC+ACID'>PCA</scene>, <scene name='pdbligand=PO4:PHOSPHATE+ION'>PO4</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=4uaa FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4uaa OCA], [https://pdbe.org/4uaa PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4uaa RCSB], [https://www.ebi.ac.uk/pdbsum/4uaa PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4uaa 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=4uaa FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4uaa OCA], [https://pdbe.org/4uaa PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4uaa RCSB], [https://www.ebi.ac.uk/pdbsum/4uaa PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4uaa ProSAT]</span></td></tr>
	</table>		</table>

OCA at 08:11, 22 March 2023

OCA — Wed, 22 Mar 2023 08:11:20 GMT

←Older revision		Revision as of 08:11, 22 March 2023
Line 3:		Line 3:
	<StructureSection load='4uaa' size='340' side='right'caption='[[4uaa]], [[Resolution\|resolution]] 0.86Å' scene=''>		<StructureSection load='4uaa' size='340' side='right'caption='[[4uaa]], [[Resolution\|resolution]] 0.86Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[4uaa]] 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=4UAA OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=4UAA FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[4uaa]] 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=4UAA OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4UAA FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=3GK:N-[3-(2H-TETRAZOL-5-YL)PHENYL]-6-(TRIFLUOROMETHYL)-1H-BENZIMIDAZOLE-4-CARBOXAMIDE'>3GK</scene>, <scene name='pdbligand=~~PO4~~:~~PHOSPHATE~~+~~ION~~'>~~PO4~~</scene>~~</td></tr>~~	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=3GK:N-[3-(2H-TETRAZOL-5-YL)PHENYL]-6-(TRIFLUOROMETHYL)-1H-BENZIMIDAZOLE-4-CARBOXAMIDE'>3GK</scene>, <scene name='pdbligand=PCA:PYROGLUTAMIC+ACID'>PCA</scene>, <scene name='pdbligand=PO4:PHOSPHATE+ION'>PO4</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=4uaa FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4uaa OCA], [https://pdbe.org/4uaa PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4uaa RCSB], [https://www.ebi.ac.uk/pdbsum/4uaa PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4uaa ProSAT]</span></td></tr>
-	~~<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4ua6\|4ua6]], [[4ua7\|4ua7]], [[4ua9\|4ua9]]</td></tr>~~	+
-	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">CTX-M-14 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=562 "Bacillus coli" Migula 1895])</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=4uaa FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4uaa OCA], [~~http~~://pdbe.org/4uaa PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=4uaa RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/4uaa PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=4uaa ProSAT]</span></td></tr>	+
	</table>		</table>
		+	== Function ==
		+	[https://www.uniprot.org/uniprot/H6UQI0_ECOLX H6UQI0_ECOLX]
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 26:		Line 25:
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: ~~Bacillus~~ coli ~~migula 1895~~]]	+	[[Category: Escherichia coli]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Chen, Y]]	+	[[Category: Chen Y]]
-	[[Category: Nichols~~, D A]]~~	+	[[Category: Nichols DA]]
-	~~[[Category: Class a beta-lactamase]]~~	+
-	~~[[Category: Ctx-m-14]]~~	+
-	~~[[Category: Hydrolase-hydrolase inhibitor complex]]~~	+
-	~~[[Category: Non-covalent complex]]~~	+
-	~~[[Category: Ultra high resolution~~]]	+

OCA at 15:39, 11 December 2019

OCA — Wed, 11 Dec 2019 15:39:54 GMT

←Older revision		Revision as of 15:39, 11 December 2019
Line 1:		Line 1:

	==CTX-M-14 Class A Beta-Lactamase in Complex with a Non-Covalent Inhibitor at Sub-Angstrom Resolution==		==CTX-M-14 Class A Beta-Lactamase in Complex with a Non-Covalent Inhibitor at Sub-Angstrom Resolution==
-	<StructureSection load='4uaa' size='340' side='right' caption='[[4uaa]], [[Resolution\|resolution]] 0.86Å' scene=''>	+	<StructureSection load='4uaa' size='340' side='right'caption='[[4uaa]], [[Resolution\|resolution]] 0.86Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[4uaa]] 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=4UAA OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4UAA FirstGlance]. <br>		<table><tr><td colspan='2'>[[4uaa]] 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=4UAA OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4UAA FirstGlance]. <br>
Line 19:		Line 19:
	</div>		</div>
	<div class="pdbe-citations 4uaa" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 4uaa" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Beta-lactamase 3D structures\|Beta-lactamase 3D structures]]
	== References ==		== References ==
	<references/>		<references/>
Line 24:		Line 27:
	</StructureSection>		</StructureSection>
	[[Category: Bacillus coli migula 1895]]		[[Category: Bacillus coli migula 1895]]
		+	[[Category: Large Structures]]
	[[Category: Chen, Y]]		[[Category: Chen, Y]]
	[[Category: Nichols, D A]]		[[Category: Nichols, D A]]

OCA at 12:08, 6 November 2017

OCA — Mon, 06 Nov 2017 12:08:03 GMT

←Older revision		Revision as of 12:08, 6 November 2017
Line 3:		Line 3:
	<StructureSection load='4uaa' size='340' side='right' caption='[[4uaa]], [[Resolution\|resolution]] 0.86Å' scene=''>		<StructureSection load='4uaa' size='340' side='right' caption='[[4uaa]], [[Resolution\|resolution]] 0.86Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[4uaa]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4UAA OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4UAA FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[4uaa]] 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=4UAA OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4UAA FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=3GK:N-[3-(2H-TETRAZOL-5-YL)PHENYL]-6-(TRIFLUOROMETHYL)-1H-BENZIMIDAZOLE-4-CARBOXAMIDE'>3GK</scene>, <scene name='pdbligand=PO4:PHOSPHATE+ION'>PO4</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=3GK:N-[3-(2H-TETRAZOL-5-YL)PHENYL]-6-(TRIFLUOROMETHYL)-1H-BENZIMIDAZOLE-4-CARBOXAMIDE'>3GK</scene>, <scene name='pdbligand=PO4:PHOSPHATE+ION'>PO4</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">[[4ua6\|4ua6]], [[4ua7\|4ua7]], [[4ua9\|4ua9]]</td></tr>		<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4ua6\|4ua6]], [[4ua7\|4ua7]], [[4ua9\|4ua9]]</td></tr>
		+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">CTX-M-14 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=562 "Bacillus coli" Migula 1895])</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=4uaa FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4uaa OCA], [http://pdbe.org/4uaa PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4uaa RCSB], [http://www.ebi.ac.uk/pdbsum/4uaa PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4uaa 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=4uaa FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4uaa OCA], [http://pdbe.org/4uaa PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4uaa RCSB], [http://www.ebi.ac.uk/pdbsum/4uaa PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4uaa ProSAT]</span></td></tr>
	</table>		</table>
Line 18:		Line 19:
	</div>		</div>
	<div class="pdbe-citations 4uaa" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 4uaa" style="background-color:#fffaf0;"></div>
-
-	==See Also==
-	*[[Beta-lactamase\|Beta-lactamase]]
	== References ==		== References ==
	<references/>		<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
		+	[[Category: Bacillus coli migula 1895]]
	[[Category: Chen, Y]]		[[Category: Chen, Y]]
	[[Category: Nichols, D A]]		[[Category: Nichols, D A]]

OCA at 13:31, 19 April 2017

OCA — Wed, 19 Apr 2017 13:31:20 GMT

←Older revision		Revision as of 13:31, 19 April 2017
Line 1:		Line 1:
		+
	==CTX-M-14 Class A Beta-Lactamase in Complex with a Non-Covalent Inhibitor at Sub-Angstrom Resolution==		==CTX-M-14 Class A Beta-Lactamase in Complex with a Non-Covalent Inhibitor at Sub-Angstrom Resolution==
	<StructureSection load='4uaa' size='340' side='right' caption='[[4uaa]], [[Resolution\|resolution]] 0.86Å' scene=''>		<StructureSection load='4uaa' size='340' side='right' caption='[[4uaa]], [[Resolution\|resolution]] 0.86Å' scene=''>
Line 6:		Line 7:
	<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">[[4ua6\|4ua6]], [[4ua7\|4ua7]], [[4ua9\|4ua9]]</td></tr>		<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4ua6\|4ua6]], [[4ua7\|4ua7]], [[4ua9\|4ua9]]</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=4uaa FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4uaa OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4uaa RCSB], [http://www.ebi.ac.uk/pdbsum/4uaa 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=4uaa FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4uaa OCA], [http://pdbe.org/4uaa PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4uaa RCSB], [http://www.ebi.ac.uk/pdbsum/4uaa PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4uaa ProSAT]</span></td></tr>
	</table>		</table>
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
Line 16:		Line 17:
	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 4uaa" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Beta-lactamase\|Beta-lactamase]]
	== References ==		== References ==
	<references/>		<references/>

OCA at 12:57, 24 June 2015

OCA — Wed, 24 Jun 2015 12:57:23 GMT

←Older revision		Revision as of 12:57, 24 June 2015
Line 1:		Line 1:
-	'''~~Unreleased~~ structure'''	+	==CTX-M-14 Class A Beta-Lactamase in Complex with a Non-Covalent Inhibitor at Sub-Angstrom Resolution==
		+	<StructureSection load='4uaa' size='340' side='right' caption='[[4uaa]], [[Resolution\|resolution]] 0.86Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[4uaa]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4UAA OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4UAA FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=3GK:N-[3-(2H-TETRAZOL-5-YL)PHENYL]-6-(TRIFLUOROMETHYL)-1H-BENZIMIDAZOLE-4-CARBOXAMIDE'>3GK</scene>, <scene name='pdbligand=PO4:PHOSPHATE+ION'>PO4</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">[[4ua6\|4ua6]], [[4ua7\|4ua7]], [[4ua9\|4ua9]]</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=4uaa FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4uaa OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4uaa RCSB], [http://www.ebi.ac.uk/pdbsum/4uaa PDBsum]</span></td></tr>
		+	</table>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	Ligand binding can change the pKa of protein residues and influence enzyme catalysis. Herein, we report three ultrahigh resolution X-ray crystal structures of CTX-M beta-lactamase, directly visualizing protonation state changes along the enzymatic pathway: apo protein at 0.79 A, precovalent complex with nonelectrophilic ligand at 0.89 A, and acylation transition state (TS) analogue at 0.84 A. Binding of the noncovalent ligand induces a proton transfer from the catalytic Ser70 to the negatively charged Glu166, and the formation of a low-barrier hydrogen bond (LBHB) between Ser70 and Lys73, with a length of 2.53 A and the shared hydrogen equidistant from the heteroatoms. QM/MM reaction path calculations determined the proton transfer barrier to be 1.53 kcal/mol. The LBHB is absent in the other two structures although Glu166 remains neutral in the covalent complex. Our data represents the first X-ray crystallographic example of a hydrogen engaged in an enzymatic LBHB, and demonstrates that desolvation of the active site by ligand binding can provide a protein microenvironment conducive to LBHB formation. It also suggests that LBHBs may contribute to stabilization of the TS in general acid/base catalysis together with other preorganized features of enzyme active sites. These structures reconcile previous experimental results suggesting alternatively Glu166 or Lys73 as the general base for acylation, and underline the importance of considering residue protonation state change when modeling protein-ligand interactions. Additionally, the observation of another LBHB (2.47 A) between two conserved residues, Asp233 and Asp246, suggests that LBHBs may potentially play a special structural role in proteins.

-	~~The entry 4uaa is ON HOLD until Paper Publication~~	+	Ligand-Induced Proton Transfer and Low-Barrier Hydrogen Bond Revealed by X-ray Crystallography.,Nichols DA, Hargis JC, Sanishvili R, Jaishankar P, Defrees K, Smith EW, Wang KK, Prati F, Renslo AR, Woodcock HL, Chen Y J Am Chem Soc. 2015 Jun 22. PMID:26057252<ref>PMID:26057252</ref>

-	~~Authors: Nichols~~, D.A.~~, Chen, Y~~.	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-		+	</div>
-	~~Description: CTX-M-14 Class A Beta-Lactamase in Complex with a Non-Covalent Inhibitor at Sub-Angstrom Resolution~~	+	== References ==
-	~~[[Category: Unreleased Structures]]~~	+	<references/>
		+	__TOC__
		+	</StructureSection>
	[[Category: Chen, Y]]		[[Category: Chen, Y]]
-	[[Category: Nichols, D.A]]	+	[[Category: Nichols, D A]]
		+	[[Category: Class a beta-lactamase]]
		+	[[Category: Ctx-m-14]]
		+	[[Category: Hydrolase-hydrolase inhibitor complex]]
		+	[[Category: Non-covalent complex]]
		+	[[Category: Ultra high resolution]]

OCA at 18:17, 24 December 2014

OCA — Wed, 24 Dec 2014 18:17:31 GMT

←Older revision		Revision as of 18:17, 24 December 2014
Line 6:		Line 6:

	Description: CTX-M-14 Class A Beta-Lactamase in Complex with a Non-Covalent Inhibitor at Sub-Angstrom Resolution		Description: CTX-M-14 Class A Beta-Lactamase in Complex with a Non-Covalent Inhibitor at Sub-Angstrom Resolution
		+	[[Category: Unreleased Structures]]
		+	[[Category: Chen, Y]]
		+	[[Category: Nichols, D.A]]

OCA at 08:50, 24 September 2014

OCA — Wed, 24 Sep 2014 08:50:34 GMT

←Older revision		Revision as of 08:50, 24 September 2014
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

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

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

	Description: CTX-M-14 Class A Beta-Lactamase in Complex with a Non-Covalent Inhibitor at Sub-Angstrom Resolution		Description: CTX-M-14 Class A Beta-Lactamase in Complex with a Non-Covalent Inhibitor at Sub-Angstrom Resolution

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

OCA — Wed, 20 Aug 2014 15:06:01 GMT

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

←Older revision

Revision as of 15:06, 20 August 2014

OCA: New page: '''Unreleased structure''' The entry 4uaa is ON HOLD Authors: Nichols, D.A., Chen, Y. Description: CTX-M-14 Class A Beta-Lactamase in Complex with a Non-Covalent Inhibitor at Sub-Angst...

OCA — Wed, 20 Aug 2014 15:05:59 GMT

New page: '''Unreleased structure''' The entry 4uaa is ON HOLD Authors: Nichols, D.A., Chen, Y. Description: CTX-M-14 Class A Beta-Lactamase in Complex with a Non-Covalent Inhibitor at Sub-Angst...

New page

'''Unreleased structure'''

The entry 4uaa is ON HOLD

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

Description: CTX-M-14 Class A Beta-Lactamase in Complex with a Non-Covalent Inhibitor at Sub-Angstrom Resolution