4em4 - Revision history

OCA at 07:17, 28 September 2022

OCA — Wed, 28 Sep 2022 07:17:49 GMT

←Older revision		Revision as of 07:17, 28 September 2022
Line 1:		Line 1:

	==Crystal Structure of Staphylococcus aureus bound with the covalent inhibitor Pethyl-VS-CoA==		==Crystal Structure of Staphylococcus aureus bound with the covalent inhibitor Pethyl-VS-CoA==
-	<StructureSection load='4em4' size='340' side='right' caption='[[4em4]], [[Resolution\|resolution]] 1.82Å' scene=''>	+	<StructureSection load='4em4' size='340' side='right'caption='[[4em4]], [[Resolution\|resolution]] 1.82Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[4em4]] is a 2 chain structure with sequence from [~~http~~://en.wikipedia.org/wiki/~~Staa3 Staa3~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4EM4 OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=4EM4 FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[4em4]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Staphylococcus_aureus_subsp._aureus_USA300 Staphylococcus aureus subsp. aureus USA300]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4EM4 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4EM4 FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CA8:[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]+[(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[4-(phenylsulfonyl)butylamino]propyl]amino]butyl]+hydrogen+phosphate'>CA8</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=FAD:FLAVIN-ADENINE+DINUCLEOTIDE'>FAD</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene~~></td></tr>~~	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=CA8:[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]+[(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[4-(phenylsulfonyl)butylamino]propyl]amino]butyl]+hydrogen+phosphate'>CA8</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=FAD:FLAVIN-ADENINE+DINUCLEOTIDE'>FAD</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene></td></tr>
-	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[1yqz\|1yqz]], [[4em3\|4em3]], [[4emw\|4emw]], [[4eqr\|4eqr]], [[4eqs\|4eqs]], [[4eqw\|4eqw]], [[4eqx\|4eqx]]</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=4em4 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4em4 OCA], [https://pdbe.org/4em4 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4em4 RCSB], [https://www.ebi.ac.uk/pdbsum/4em4 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4em4 ProSAT]</span></td></tr>
-	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">cdr, SAUSA300_0873 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=367830 STAA3])</td></tr>	+
-	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/CoA-disulfide_reductase CoA-disulfide reductase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.8.1.14 1.8.1.14] </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=4em4 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4em4 OCA], [~~http~~://pdbe.org/4em4 PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=4em4 RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/4em4 PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=4em4 ProSAT]</span></td></tr>	+
	</table>		</table>
	== Function ==		== Function ==
-	[[~~http~~://www.uniprot.org/uniprot/CDR_STAA3 CDR_STAA3]] Catalyzes specifically the NADPH-dependent reduction of coenzyme A disulfide.[HAMAP-Rule:MF_01608]	+	[[https://www.uniprot.org/uniprot/CDR_STAA3 CDR_STAA3]] Catalyzes specifically the NADPH-dependent reduction of coenzyme A disulfide.[HAMAP-Rule:MF_01608]
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 21:		Line 18:
	</div>		</div>
	<div class="pdbe-citations 4em4" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 4em4" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Coenzyme A-Disulfide Reductase\|Coenzyme A-Disulfide Reductase]]
	== References ==		== References ==
	<references/>		<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: ~~CoA-disulfide reductase~~]]	+	[[Category: Large Structures]]
-	[[Category: ~~Staa3~~]]	+	[[Category: Staphylococcus aureus subsp. aureus USA300]]
-	[[Category: Claiborne, A]]	+	[[Category: Claiborne A]]
-	[[Category: Edwards~~, J S~~]]	+	[[Category: Edwards JS]]
-	[[Category: Redinbo~~, M R~~]]	+	[[Category: Redinbo MR]]
-	[[Category: Wallace~~, B D]]~~	+	[[Category: Wallace BD]]
-	~~[[Category: Oxidoreductase-oxidoreductase inhibitor complex~~]]	+

OCA at 08:05, 15 November 2017

OCA — Wed, 15 Nov 2017 08:05:42 GMT

←Older revision		Revision as of 08:05, 15 November 2017
Line 4:		Line 4:
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[4em4]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Staa3 Staa3]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4EM4 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4EM4 FirstGlance]. <br>		<table><tr><td colspan='2'>[[4em4]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Staa3 Staa3]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4EM4 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4EM4 FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CA8:[[(2R,3S,4R,5R)-5-(6-~~AMINOPURIN~~-9-YL)-4-~~OXIDANYL~~-3-~~PHOSPHONOOXY~~-~~OXOLAN~~-2-YL]~~METHOXY~~-~~OXIDANYL~~-~~PHOSPHORYL~~]+[(3R)-2,2-~~DIMETHYL~~-3-~~OXIDANYL~~-4-~~OXIDANYLIDENE~~-4-[[3-~~OXIDANYLIDENE~~-3-[4-(~~PHENYLSULFONYL~~)~~BUTYLAMINO~~]~~PROPYL~~]~~AMINO~~]~~BUTYL~~]+~~HYDROGEN~~+~~PHOSPHATE~~'>CA8</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=FAD:FLAVIN-ADENINE+DINUCLEOTIDE'>FAD</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene></td></tr>	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CA8:[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]+[(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[4-(phenylsulfonyl)butylamino]propyl]amino]butyl]+hydrogen+phosphate'>CA8</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=FAD:FLAVIN-ADENINE+DINUCLEOTIDE'>FAD</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene></td></tr>
	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[1yqz\|1yqz]], [[4em3\|4em3]], [[4emw\|4emw]], [[4eqr\|4eqr]], [[4eqs\|4eqs]], [[4eqw\|4eqw]], [[4eqx\|4eqx]]</td></tr>		<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[1yqz\|1yqz]], [[4em3\|4em3]], [[4emw\|4emw]], [[4eqr\|4eqr]], [[4eqs\|4eqs]], [[4eqw\|4eqw]], [[4eqx\|4eqx]]</td></tr>
	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">cdr, SAUSA300_0873 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=367830 STAA3])</td></tr>		<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">cdr, SAUSA300_0873 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=367830 STAA3])</td></tr>
Line 21:		Line 21:
	</div>		</div>
	<div class="pdbe-citations 4em4" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 4em4" style="background-color:#fffaf0;"></div>
-
-	==See Also==
-	*[[Coenzyme A-Disulfide Reductase\|Coenzyme A-Disulfide Reductase]]
	== References ==		== References ==
	<references/>		<references/>

OCA at 09:51, 5 August 2016

OCA — Fri, 05 Aug 2016 09:51:07 GMT

←Older revision		Revision as of 09:51, 5 August 2016
Line 1:		Line 1:
		+
	==Crystal Structure of Staphylococcus aureus bound with the covalent inhibitor Pethyl-VS-CoA==		==Crystal Structure of Staphylococcus aureus bound with the covalent inhibitor Pethyl-VS-CoA==
	<StructureSection load='4em4' size='340' side='right' caption='[[4em4]], [[Resolution\|resolution]] 1.82Å' scene=''>		<StructureSection load='4em4' size='340' side='right' caption='[[4em4]], [[Resolution\|resolution]] 1.82Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[4em4]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/~~Staphylococcus_aureus_subsp._aureus_usa300 Staphylococcus aureus subsp. aureus usa300~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4EM4 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4EM4 FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[4em4]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Staa3 Staa3]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4EM4 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4EM4 FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CA8:[[(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-4-OXIDANYL-3-PHOSPHONOOXY-OXOLAN-2-YL]METHOXY-OXIDANYL-PHOSPHORYL]+[(3R)-2,2-DIMETHYL-3-OXIDANYL-4-OXIDANYLIDENE-4-[[3-OXIDANYLIDENE-3-[4-(PHENYLSULFONYL)BUTYLAMINO]PROPYL]AMINO]BUTYL]+HYDROGEN+PHOSPHATE'>CA8</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=FAD:FLAVIN-ADENINE+DINUCLEOTIDE'>FAD</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CA8:[[(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-4-OXIDANYL-3-PHOSPHONOOXY-OXOLAN-2-YL]METHOXY-OXIDANYL-PHOSPHORYL]+[(3R)-2,2-DIMETHYL-3-OXIDANYL-4-OXIDANYLIDENE-4-[[3-OXIDANYLIDENE-3-[4-(PHENYLSULFONYL)BUTYLAMINO]PROPYL]AMINO]BUTYL]+HYDROGEN+PHOSPHATE'>CA8</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=FAD:FLAVIN-ADENINE+DINUCLEOTIDE'>FAD</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene></td></tr>
	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[1yqz\|1yqz]], [[4em3\|4em3]], [[4emw\|4emw]], [[4eqr\|4eqr]], [[4eqs\|4eqs]], [[4eqw\|4eqw]], [[4eqx\|4eqx]]</td></tr>		<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[1yqz\|1yqz]], [[4em3\|4em3]], [[4emw\|4emw]], [[4eqr\|4eqr]], [[4eqs\|4eqs]], [[4eqw\|4eqw]], [[4eqx\|4eqx]]</td></tr>
-	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">cdr, SAUSA300_0873 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=367830 ~~Staphylococcus aureus subsp. aureus USA300~~])</td></tr>	+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">cdr, SAUSA300_0873 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=367830 STAA3])</td></tr>
	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/CoA-disulfide_reductase CoA-disulfide reductase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.8.1.14 1.8.1.14] </span></td></tr>		<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/CoA-disulfide_reductase CoA-disulfide reductase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.8.1.14 1.8.1.14] </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=4em4 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4em4 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4em4 RCSB], [http://www.ebi.ac.uk/pdbsum/4em4 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=4em4 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4em4 OCA], [http://pdbe.org/4em4 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4em4 RCSB], [http://www.ebi.ac.uk/pdbsum/4em4 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4em4 ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
Line 19:		Line 20:
	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 4em4" style="background-color:#fffaf0;"></div>

	==See Also==		==See Also==
Line 27:		Line 29:
	</StructureSection>		</StructureSection>
	[[Category: CoA-disulfide reductase]]		[[Category: CoA-disulfide reductase]]
-	[[Category: ~~Staphylococcus aureus subsp. aureus usa300~~]]	+	[[Category: Staa3]]
	[[Category: Claiborne, A]]		[[Category: Claiborne, A]]
	[[Category: Edwards, J S]]		[[Category: Edwards, J S]]

OCA at 01:20, 25 December 2014

OCA — Thu, 25 Dec 2014 01:20:32 GMT

←Older revision		Revision as of 01:20, 25 December 2014
Line 9:		Line 9:
	<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=4em4 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4em4 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4em4 RCSB], [http://www.ebi.ac.uk/pdbsum/4em4 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=4em4 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4em4 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4em4 RCSB], [http://www.ebi.ac.uk/pdbsum/4em4 PDBsum]</span></td></tr>
	</table>		</table>
		+	== Function ==
		+	[[http://www.uniprot.org/uniprot/CDR_STAA3 CDR_STAA3]] Catalyzes specifically the NADPH-dependent reduction of coenzyme A disulfide.[HAMAP-Rule:MF_01608]
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==

OCA at 17:09, 9 December 2014

OCA — Tue, 09 Dec 2014 17:09:37 GMT

←Older revision		Revision as of 17:09, 9 December 2014
Line 1:		Line 1:
-	[[~~Image:~~4em4.~~jpg~~\|~~left~~\|~~200px~~]]	+	==Crystal Structure of Staphylococcus aureus bound with the covalent inhibitor Pethyl-VS-CoA==
		+	<StructureSection load='4em4' size='340' side='right' caption='[[4em4]], [[Resolution\|resolution]] 1.82Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[4em4]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Staphylococcus_aureus_subsp._aureus_usa300 Staphylococcus aureus subsp. aureus usa300]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4EM4 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4EM4 FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CA8:[[(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-4-OXIDANYL-3-PHOSPHONOOXY-OXOLAN-2-YL]METHOXY-OXIDANYL-PHOSPHORYL]+[(3R)-2,2-DIMETHYL-3-OXIDANYL-4-OXIDANYLIDENE-4-[[3-OXIDANYLIDENE-3-[4-(PHENYLSULFONYL)BUTYLAMINO]PROPYL]AMINO]BUTYL]+HYDROGEN+PHOSPHATE'>CA8</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=FAD:FLAVIN-ADENINE+DINUCLEOTIDE'>FAD</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene></td></tr>
		+	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[1yqz\|1yqz]], [[4em3\|4em3]], [[4emw\|4emw]], [[4eqr\|4eqr]], [[4eqs\|4eqs]], [[4eqw\|4eqw]], [[4eqx\|4eqx]]</td></tr>
		+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">cdr, SAUSA300_0873 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=367830 Staphylococcus aureus subsp. aureus USA300])</td></tr>
		+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/CoA-disulfide_reductase CoA-disulfide reductase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.8.1.14 1.8.1.14] </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=4em4 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4em4 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4em4 RCSB], [http://www.ebi.ac.uk/pdbsum/4em4 PDBsum]</span></td></tr>
		+	</table>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	Disruption of the unusual thiol-based redox homeostasis mechanisms in Staphylococcus aureus represents a unique opportunity to identify new metabolic processes and new targets for intervention. Targeting uncommon aspects of CoASH biosynthetic and redox functions in S. aureus, the antibiotic CJ-15,801 has recently been demonstrated to be an antimetabolite of the CoASH biosynthetic pathway in this organism; CoAS-mimetics containing alpha,beta-unsaturated sulfone and carboxyl moieties have also been exploited as irreversible inhibitors of S. aureus coenzyme A-disulfide reductase (SaCoADR). In this work we have determined the crystal structures of three of these covalent SaCoADR-inhibitor complexes, prepared by inactivation of wild-type enzyme during turnover. The structures reveal the covalent linkage between the active-site Cys43-S(gamma) and C(beta) of the vinyl sulfone or carboxyl moiety. The full occupancy of two inhibitor molecules per enzyme dimer, together with kinetic analyses of the wild-type/C43S heterodimer, indicates that half-sites-reactivity is not a factor during normal catalytic turnover. Further, we provide the structures of SaCoADR active-site mutants; in particular, Tyr419'-OH plays dramatic roles in directing intramolecular reduction of the Cys43-SSCoA redox center, in the redox asymmetry observed for the two FAD per dimer in NADPH titrations, and in catalysis. The two conformations observed for the Ser43 side chain in the C43S mutant structure lend support to a conformational switch for Cys43-S(gamma) during its catalytic Cys43-SSCoA/Cys43-SH redox cycle. Finally, the structures of the three inhibitor complexes provide a framework for design of more effective inhibitors with therapeutic potential against several major bacterial pathogens.

-	~~{{STRUCTURE_4em4\| PDB=4em4 \| SCENE= }}~~	+	Turnover-Dependent Covalent Inactivation of Staphylococcus aureus Coenzyme A-Disulfide Reductase by Coenzyme A-Mimetics: Mechanistic and Structural Insights.,Wallace BD, Edwards JS, Wallen JR, Moolman WJ, van der Westhuyzen R, Strauss E, Redinbo MR, Claiborne A Biochemistry. 2012 Oct 2;51(39):7699-711. doi: 10.1021/bi301026c. Epub 2012 Sep, 19. PMID:22954034<ref>PMID:22954034</ref>

-	~~===Crystal Structure~~ of ~~Staphylococcus aureus bound with~~ the ~~covalent inhibitor Pethyl-VS-CoA===~~	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
		+	</div>

-	~~{{ABSTRACT_PUBMED_22954034}}~~	+	==See Also==
-		+	*[[Coenzyme A-Disulfide Reductase\|Coenzyme A-Disulfide Reductase]]
-	==~~About this Structure~~==	+	== References ==
-	[[~~4em4~~]] ~~is a 2 chain structure with sequence from [http:~~//en.wikipedia.org/wiki/Staphylococcus_aureus_subsp._aureus_usa300 Staphylococcus aureus subsp. aureus usa300]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4EM4 OCA].	+	<references/>
		+	__TOC__
		+	</StructureSection>
	[[Category: CoA-disulfide reductase]]		[[Category: CoA-disulfide reductase]]
	[[Category: Staphylococcus aureus subsp. aureus usa300]]		[[Category: Staphylococcus aureus subsp. aureus usa300]]
-	[[Category: Claiborne, A.]]	+	[[Category: Claiborne, A]]
-	[[Category: Edwards, J S.]]	+	[[Category: Edwards, J S]]
-	[[Category: Redinbo, M R.]]	+	[[Category: Redinbo, M R]]
-	[[Category: Wallace, B D.]]	+	[[Category: Wallace, B D]]
	[[Category: Oxidoreductase-oxidoreductase inhibitor complex]]		[[Category: Oxidoreductase-oxidoreductase inhibitor complex]]

OCA at 06:53, 17 October 2012

OCA — Wed, 17 Oct 2012 06:53:34 GMT

←Older revision		Revision as of 06:53, 17 October 2012
Line 1:		Line 1:
-	~~'''Unreleased structure'''~~	+	[[Image:4em4.jpg\|left\|200px]]

-	~~The entry~~ 4em4 ~~is ON HOLD~~ ~~until Paper Publication~~	+	{{STRUCTURE_4em4\| PDB=4em4 \| SCENE= }}

-	~~Authors: Wallace, B.D., Edwards, J.S., Claiborne, A., Redinbo, M.R.~~	+	===Crystal Structure of Staphylococcus aureus bound with the covalent inhibitor Pethyl-VS-CoA===

-	~~Description: Crystal~~ Structure of Staphylococcus aureus ~~bound with the covalent inhibitor Pethyl-VS~~-CoA	+	{{ABSTRACT_PUBMED_22954034}}
		+
		+	==About this Structure==
		+	[[4em4]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Staphylococcus_aureus_subsp._aureus_usa300 Staphylococcus aureus subsp. aureus usa300]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4EM4 OCA].
		+	[[Category: CoA-disulfide reductase]]
		+	[[Category: Staphylococcus aureus subsp. aureus usa300]]
		+	[[Category: Claiborne, A.]]
		+	[[Category: Edwards, J S.]]
		+	[[Category: Redinbo, M R.]]
		+	[[Category: Wallace, B D.]]
		+	[[Category: Oxidoreductase-oxidoreductase inhibitor complex]]

OCA at 07:16, 6 June 2012

OCA — Wed, 06 Jun 2012 07:16:22 GMT

←Older revision		Revision as of 07:16, 6 June 2012
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 4em4 is ON HOLD	+	The entry 4em4 is ON HOLD until Paper Publication

	Authors: Wallace, B.D., Edwards, J.S., Claiborne, A., Redinbo, M.R.		Authors: Wallace, B.D., Edwards, J.S., Claiborne, A., Redinbo, M.R.

	Description: Crystal Structure of Staphylococcus aureus bound with the covalent inhibitor Pethyl-VS-CoA		Description: Crystal Structure of Staphylococcus aureus bound with the covalent inhibitor Pethyl-VS-CoA

OCA: Protected "4em4" [edit=sysop:move=sysop]

OCA — Wed, 18 Apr 2012 07:35:18 GMT

Protected "4em4" [edit=sysop:move=sysop]

←Older revision

Revision as of 07:35, 18 April 2012

OCA: New page: '''Unreleased structure''' The entry 4em4 is ON HOLD Authors: Wallace, B.D., Edwards, J.S., Claiborne, A., Redinbo, M.R. Description: Crystal Structure of Staphylococcus aureus bound w...

OCA — Wed, 18 Apr 2012 07:35:17 GMT

New page: '''Unreleased structure''' The entry 4em4 is ON HOLD Authors: Wallace, B.D., Edwards, J.S., Claiborne, A., Redinbo, M.R. Description: Crystal Structure of Staphylococcus aureus bound w...

New page

'''Unreleased structure'''

The entry 4em4 is ON HOLD

Authors: Wallace, B.D., Edwards, J.S., Claiborne, A., Redinbo, M.R.

Description: Crystal Structure of Staphylococcus aureus bound with the covalent inhibitor Pethyl-VS-CoA