4cv1 - Revision history

OCA at 12:16, 20 December 2023

OCA — Wed, 20 Dec 2023 12:16:38 GMT

←Older revision		Revision as of 12:16, 20 December 2023
Line 4:		Line 4:
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[4cv1]] is a 8 chain structure with sequence from [https://en.wikipedia.org/wiki/Escherichia_coli_BL21(DE3) Escherichia coli BL21(DE3)]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4CV1 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4CV1 FirstGlance]. <br>		<table><tr><td colspan='2'>[[4cv1]] is a 8 chain structure with sequence from [https://en.wikipedia.org/wiki/Escherichia_coli_BL21(DE3) Escherichia coli BL21(DE3)]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4CV1 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4CV1 FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=NDP:NADPH+DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NDP</scene>, <scene name='pdbligand=PT6:1-(3-AMINO-2-METHYLBENZYL)-4-[2-(THIOPHEN-2-YL)ETHOXY]PYRIDIN-2(1H)-ONE'>PT6</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</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]] 1.95Å</td></tr>
		+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=NDP:NADPH+DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NDP</scene>, <scene name='pdbligand=PT6:1-(3-AMINO-2-METHYLBENZYL)-4-[2-(THIOPHEN-2-YL)ETHOXY]PYRIDIN-2(1H)-ONE'>PT6</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</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=4cv1 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4cv1 OCA], [https://pdbe.org/4cv1 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4cv1 RCSB], [https://www.ebi.ac.uk/pdbsum/4cv1 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4cv1 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=4cv1 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4cv1 OCA], [https://pdbe.org/4cv1 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4cv1 RCSB], [https://www.ebi.ac.uk/pdbsum/4cv1 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4cv1 ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
-	[[https://www.uniprot.org/uniprot/A0A0H3JLH9_STAAN A0A0H3JLH9_STAAN]]	+	[https://www.uniprot.org/uniprot/A0A0H3JLH9_STAAN A0A0H3JLH9_STAAN]
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==

OCA at 07:34, 14 September 2022

OCA — Wed, 14 Sep 2022 07:34:04 GMT

←Older revision		Revision as of 07:34, 14 September 2022
Line 3:		Line 3:
	<StructureSection load='4cv1' size='340' side='right'caption='[[4cv1]], [[Resolution\|resolution]] 1.95Å' scene=''>		<StructureSection load='4cv1' size='340' side='right'caption='[[4cv1]], [[Resolution\|resolution]] 1.95Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[4cv1]] is a 8 chain structure with sequence from [~~http~~://en.wikipedia.org/wiki/~~Ecobd Ecobd~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4CV1 OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=4CV1 FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[4cv1]] is a 8 chain structure with sequence from [https://en.wikipedia.org/wiki/Escherichia_coli_BL21(DE3) Escherichia coli BL21(DE3)]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4CV1 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4CV1 FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=NDP:NADPH+DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NDP</scene>, <scene name='pdbligand=PT6:1-(3-AMINO-2-METHYLBENZYL)-4-[2-(THIOPHEN-2-YL)ETHOXY]PYRIDIN-2(1H)-ONE'>PT6</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene~~></td></tr>~~	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=NDP:NADPH+DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NDP</scene>, <scene name='pdbligand=PT6:1-(3-AMINO-2-METHYLBENZYL)-4-[2-(THIOPHEN-2-YL)ETHOXY]PYRIDIN-2(1H)-ONE'>PT6</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
-	~~<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4cuz\|4cuz]], [[4cv0\|4cv0]], [[4cv2\|4cv2]], [[4cv3\|4cv3]]</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=4cv1 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4cv1 OCA], [https://pdbe.org/4cv1 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4cv1 RCSB], [https://www.ebi.ac.uk/pdbsum/4cv1 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4cv1 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/Enoyl-[acyl-carrier-protein]_reductase_(NADPH,_B-specific) Enoyl-[acyl-carrier-protein] reductase (NADPH, B-specific)], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.3.1.10 1.3.1.10] </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=4cv1 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4cv1 OCA], [~~http~~://pdbe.org/4cv1 PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=4cv1 RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/4cv1 PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=4cv1 ProSAT]</span></td></tr>	+
	</table>		</table>
		+	== Function ==
		+	[[https://www.uniprot.org/uniprot/A0A0H3JLH9_STAAN A0A0H3JLH9_STAAN]]
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 20:		Line 20:

	==See Also==		==See Also==
-	*[[Enoyl-Acyl-Carrier Protein Reductase\|Enoyl-Acyl-Carrier Protein Reductase]]	+	*[[Enoyl-Acyl-Carrier Protein Reductase 3D structures\|Enoyl-Acyl-Carrier Protein Reductase 3D structures]]
	== References ==		== References ==
	<references/>		<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: Ecobd]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Chang, A]]	+	[[Category: Chang A]]
-	[[Category: Kisker, C]]	+	[[Category: Kisker C]]
-	[[Category: Schiebel, J]]	+	[[Category: Schiebel J]]
-	[[Category: Shah, S]]	+	[[Category: Shah S]]
-	[[Category: Tonge~~, P J]]~~	+	[[Category: Tonge PJ]]
-	~~[[Category: Enoyl-acp reductase]]~~	+
-	~~[[Category: Fatty acid biosynthesis]]~~	+
-	~~[[Category: Lipid synthesis]]~~	+
-	~~[[Category: Oxidoreductase]]~~	+
-	~~[[Category: Safabi]]~~	+
-	~~[[Category: Short-chain dehydrogenase/reductase superfamily~~]]	+

OCA at 09:12, 20 March 2019

OCA — Wed, 20 Mar 2019 09:12:35 GMT

←Older revision		Revision as of 09:12, 20 March 2019
Line 1:		Line 1:

	==Crystal structure of S. aureus FabI in complex with NADPH and CG400549==		==Crystal structure of S. aureus FabI in complex with NADPH and CG400549==
-	<StructureSection load='4cv1' size='340' side='right' caption='[[4cv1]], [[Resolution\|resolution]] 1.95Å' scene=''>	+	<StructureSection load='4cv1' size='340' side='right'caption='[[4cv1]], [[Resolution\|resolution]] 1.95Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[4cv1]] is a 8 chain structure with sequence from [http://en.wikipedia.org/wiki/Ecobd Ecobd]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4CV1 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4CV1 FirstGlance]. <br>		<table><tr><td colspan='2'>[[4cv1]] is a 8 chain structure with sequence from [http://en.wikipedia.org/wiki/Ecobd Ecobd]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4CV1 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4CV1 FirstGlance]. <br>
Line 26:		Line 26:
	</StructureSection>		</StructureSection>
	[[Category: Ecobd]]		[[Category: Ecobd]]
		+	[[Category: Large Structures]]
	[[Category: Chang, A]]		[[Category: Chang, A]]
	[[Category: Kisker, C]]		[[Category: Kisker, C]]

OCA at 17:58, 11 August 2016

OCA — Thu, 11 Aug 2016 17:58:14 GMT

←Older revision		Revision as of 17:58, 11 August 2016
Line 1:		Line 1:
		+
	==Crystal structure of S. aureus FabI in complex with NADPH and CG400549==		==Crystal structure of S. aureus FabI in complex with NADPH and CG400549==
	<StructureSection load='4cv1' size='340' side='right' caption='[[4cv1]], [[Resolution\|resolution]] 1.95Å' scene=''>		<StructureSection load='4cv1' size='340' side='right' caption='[[4cv1]], [[Resolution\|resolution]] 1.95Å' scene=''>
Line 6:		Line 7:
	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4cuz\|4cuz]], [[4cv0\|4cv0]], [[4cv2\|4cv2]], [[4cv3\|4cv3]]</td></tr>		<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4cuz\|4cuz]], [[4cv0\|4cv0]], [[4cv2\|4cv2]], [[4cv3\|4cv3]]</td></tr>
	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Enoyl-[acyl-carrier-protein]_reductase_(NADPH,_B-specific) Enoyl-[acyl-carrier-protein] reductase (NADPH, B-specific)], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.3.1.10 1.3.1.10] </span></td></tr>		<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Enoyl-[acyl-carrier-protein]_reductase_(NADPH,_B-specific) Enoyl-[acyl-carrier-protein] reductase (NADPH, B-specific)], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.3.1.10 1.3.1.10] </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=4cv1 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4cv1 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4cv1 RCSB], [http://www.ebi.ac.uk/pdbsum/4cv1 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=4cv1 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4cv1 OCA], [http://pdbe.org/4cv1 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4cv1 RCSB], [http://www.ebi.ac.uk/pdbsum/4cv1 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4cv1 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 4cv1" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Enoyl-Acyl-Carrier Protein Reductase\|Enoyl-Acyl-Carrier Protein Reductase]]
	== References ==		== References ==
	<references/>		<references/>

OCA at 14:31, 5 January 2015

OCA — Mon, 05 Jan 2015 14:31:28 GMT

←Older revision		Revision as of 14:31, 5 January 2015
Line 3:		Line 3:
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[4cv1]] is a 8 chain structure with sequence from [http://en.wikipedia.org/wiki/Ecobd Ecobd]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4CV1 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4CV1 FirstGlance]. <br>		<table><tr><td colspan='2'>[[4cv1]] is a 8 chain structure with sequence from [http://en.wikipedia.org/wiki/Ecobd Ecobd]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4CV1 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4CV1 FirstGlance]. <br>
-	</td></tr><tr><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=NDP:NADPH+DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NDP</scene>, <scene name='pdbligand=PT6:1-(3-AMINO-2-METHYLBENZYL)-4-[2-(THIOPHEN-2-YL)ETHOXY]PYRIDIN-2(1H)-ONE'>PT6</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene><br>	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=NDP:NADPH+DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NDP</scene>, <scene name='pdbligand=PT6:1-(3-AMINO-2-METHYLBENZYL)-4-[2-(THIOPHEN-2-YL)ETHOXY]PYRIDIN-2(1H)-ONE'>PT6</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
-	<tr><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4cuz\|4cuz]], [[4cv0\|4cv0]], [[4cv2\|4cv2]], [[4cv3\|4cv3]]</td></tr>	+	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4cuz\|4cuz]], [[4cv0\|4cv0]], [[4cv2\|4cv2]], [[4cv3\|4cv3]]</td></tr>
-	<tr><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Enoyl-[acyl-carrier-protein]_reductase_(NADPH,_B-specific) Enoyl-[acyl-carrier-protein] reductase (NADPH, B-specific)], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.3.1.10 1.3.1.10] </span></td></tr>	+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Enoyl-[acyl-carrier-protein]_reductase_(NADPH,_B-specific) Enoyl-[acyl-carrier-protein] reductase (NADPH, B-specific)], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.3.1.10 1.3.1.10] </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=4cv1 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4cv1 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4cv1 RCSB], [http://www.ebi.ac.uk/pdbsum/4cv1 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=4cv1 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4cv1 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4cv1 RCSB], [http://www.ebi.ac.uk/pdbsum/4cv1 PDBsum]</span></td></tr>
-	<table>	+	</table>
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 21:		Line 21:
	</StructureSection>		</StructureSection>
	[[Category: Ecobd]]		[[Category: Ecobd]]
-	[[Category: Chang, A.]]	+	[[Category: Chang, A]]
-	[[Category: Kisker, C.]]	+	[[Category: Kisker, C]]
-	[[Category: Schiebel, J.]]	+	[[Category: Schiebel, J]]
-	[[Category: Shah, S.]]	+	[[Category: Shah, S]]
-	[[Category: Tonge, P J.]]	+	[[Category: Tonge, P J]]
	[[Category: Enoyl-acp reductase]]		[[Category: Enoyl-acp reductase]]
	[[Category: Fatty acid biosynthesis]]		[[Category: Fatty acid biosynthesis]]

OCA at 06:34, 13 August 2014

OCA — Wed, 13 Aug 2014 06:34:00 GMT

←Older revision		Revision as of 06:34, 13 August 2014
Line 2:		Line 2:
	<StructureSection load='4cv1' size='340' side='right' caption='[[4cv1]], [[Resolution\|resolution]] 1.95Å' scene=''>		<StructureSection load='4cv1' size='340' side='right' caption='[[4cv1]], [[Resolution\|resolution]] 1.95Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[4cv1]] is a 8 chain structure with sequence from [http://en.wikipedia.org/wiki/Ecobd Ecobd]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4CV1 OCA]. <br>	+	<table><tr><td colspan='2'>[[4cv1]] is a 8 chain structure with sequence from [http://en.wikipedia.org/wiki/Ecobd Ecobd]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4CV1 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4CV1 FirstGlance]. <br>
	</td></tr><tr><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=NDP:NADPH+DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NDP</scene>, <scene name='pdbligand=PT6:1-(3-AMINO-2-METHYLBENZYL)-4-[2-(THIOPHEN-2-YL)ETHOXY]PYRIDIN-2(1H)-ONE'>PT6</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene><br>		</td></tr><tr><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=NDP:NADPH+DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NDP</scene>, <scene name='pdbligand=PT6:1-(3-AMINO-2-METHYLBENZYL)-4-[2-(THIOPHEN-2-YL)ETHOXY]PYRIDIN-2(1H)-ONE'>PT6</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene><br>
	<tr><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4cuz\|4cuz]], [[4cv0\|4cv0]], [[4cv2\|4cv2]], [[4cv3\|4cv3]]</td></tr>		<tr><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4cuz\|4cuz]], [[4cv0\|4cv0]], [[4cv2\|4cv2]], [[4cv3\|4cv3]]</td></tr>
-	<tr><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/~~Glucokinase Glucokinase~~], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.1.~~2 2~~.7.1.2] </span></td></tr>	+	<tr><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Enoyl-[acyl-carrier-protein]_reductase_(NADPH,_B-specific) Enoyl-[acyl-carrier-protein] reductase (NADPH, B-specific)], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.3.1.10 1.3.1.10] </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=4cv1 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4cv1 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4cv1 RCSB], [http://www.ebi.ac.uk/pdbsum/4cv1 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=4cv1 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4cv1 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4cv1 RCSB], [http://www.ebi.ac.uk/pdbsum/4cv1 PDBsum]</span></td></tr>
	<table>		<table>
Line 14:		Line 14:
	Rational Design of Broad-Spectrum Antibacterial Activity based on a Clinically Relevant Enoyl-ACP Reductase Inhibitor.,Schiebel J, Chang A, Shah S, Lu Y, Liu L, Pan P, Hirschbeck MW, Tareilus M, Eltschkner S, Yu W, Cummings JE, Knudson SE, Bommineni GR, Walker SG, Slayden RA, Sotriffer CA, Tonge PJ, Kisker C J Biol Chem. 2014 Apr 16. PMID:24739388<ref>PMID:24739388</ref>		Rational Design of Broad-Spectrum Antibacterial Activity based on a Clinically Relevant Enoyl-ACP Reductase Inhibitor.,Schiebel J, Chang A, Shah S, Lu Y, Liu L, Pan P, Hirschbeck MW, Tareilus M, Eltschkner S, Yu W, Cummings JE, Knudson SE, Bommineni GR, Walker SG, Slayden RA, Sotriffer CA, Tonge PJ, Kisker C J Biol Chem. 2014 Apr 16. PMID:24739388<ref>PMID:24739388</ref>

-	From ~~MEDLINEÂ®~~/~~PubMedÂ®~~, 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>
	== References ==		== References ==

OCA at 09:38, 1 May 2014

OCA — Thu, 01 May 2014 09:38:46 GMT

←Older revision		Revision as of 09:38, 1 May 2014
Line 2:		Line 2:
	<StructureSection load='4cv1' size='340' side='right' caption='[[4cv1]], [[Resolution\|resolution]] 1.95Å' scene=''>		<StructureSection load='4cv1' size='340' side='right' caption='[[4cv1]], [[Resolution\|resolution]] 1.95Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	[[4cv1]] is a 8 chain structure with sequence from [http://en.wikipedia.org/wiki/Ecobd Ecobd]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4CV1 OCA]. <br>	+	<table><tr><td colspan='2'>[[4cv1]] is a 8 chain structure with sequence from [http://en.wikipedia.org/wiki/Ecobd Ecobd]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4CV1 OCA]. <br>
-	<b>[[Ligand\|Ligands:]]</b> <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=NDP:NADPH+DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NDP</scene>, <scene name='pdbligand=PT6:1-(3-AMINO-2-METHYLBENZYL)-4-[2-(THIOPHEN-2-YL)ETHOXY]PYRIDIN-2(1H)-ONE'>PT6</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene><br>	+	</td></tr><tr><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=NDP:NADPH+DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NDP</scene>, <scene name='pdbligand=PT6:1-(3-AMINO-2-METHYLBENZYL)-4-[2-(THIOPHEN-2-YL)ETHOXY]PYRIDIN-2(1H)-ONE'>PT6</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene><br>
-	<b>[[Related_structure\|Related:]]</b> [[4cuz\|4cuz]], [[4cv0\|4cv0]], [[4cv2\|4cv2]], [[4cv3\|4cv3]]<br>	+	<tr><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4cuz\|4cuz]], [[4cv0\|4cv0]], [[4cv2\|4cv2]], [[4cv3\|4cv3]]</td></tr>
-	<b>Activity:</b> <span class='plainlinks'>[http://en.wikipedia.org/wiki/Glucokinase Glucokinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.1.2 2.7.1.2] </span><br>	+	<tr><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Glucokinase Glucokinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.1.2 2.7.1.2] </span></td></tr>
-	<b>Resources:</b> <span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4cv1 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4cv1 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4cv1 RCSB], [http://www.ebi.ac.uk/pdbsum/4cv1 PDBsum]</span><br>	+	<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=4cv1 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4cv1 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4cv1 RCSB], [http://www.ebi.ac.uk/pdbsum/4cv1 PDBsum]</span></td></tr>
		+	<table>
		+	<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
	Determining the molecular basis for target selectivity is of particular importance in drug discovery. The ideal antibiotic should be active against a broad spectrum of pathogenic organisms with a minimal effect on human targets. CG400549 - a Staphylococcus-specific 2-pyridone compound that inhibits the enoyl-ACP reductase (FabI) - has recently been shown to possess human efficacy for the treatment of methicillin-resistant Staphylococcus aureus (MRSA) infections (www.crystalgenomics.com), which constitute a serious threat to human health. In this study, we solved the structures of three different FabI homologues in complex with several pyridone inhibitors including CG400549. Based on these structures we rationalize the 65-fold reduced affinity of CG400549 towards Escherichia coli vs. S. aureus FabI and implement concepts to improve the spectrum of antibacterial activity. The identification of different conformational states along the reaction coordinate of the enzymatic hydride transfer provides an elegant visual depiction of the relationship between catalysis and inhibition, which facilitates rational inhibitor design. Ultimately, we developed the novel 4-pyridone-based FabI inhibitor PT166 that retained favorable pharmacokinetics and efficacy in a mouse model of S. aureus infection with extended activity against Gram-negative and mycobacterial organisms.		Determining the molecular basis for target selectivity is of particular importance in drug discovery. The ideal antibiotic should be active against a broad spectrum of pathogenic organisms with a minimal effect on human targets. CG400549 - a Staphylococcus-specific 2-pyridone compound that inhibits the enoyl-ACP reductase (FabI) - has recently been shown to possess human efficacy for the treatment of methicillin-resistant Staphylococcus aureus (MRSA) infections (www.crystalgenomics.com), which constitute a serious threat to human health. In this study, we solved the structures of three different FabI homologues in complex with several pyridone inhibitors including CG400549. Based on these structures we rationalize the 65-fold reduced affinity of CG400549 towards Escherichia coli vs. S. aureus FabI and implement concepts to improve the spectrum of antibacterial activity. The identification of different conformational states along the reaction coordinate of the enzymatic hydride transfer provides an elegant visual depiction of the relationship between catalysis and inhibition, which facilitates rational inhibitor design. Ultimately, we developed the novel 4-pyridone-based FabI inhibitor PT166 that retained favorable pharmacokinetics and efficacy in a mouse model of S. aureus infection with extended activity against Gram-negative and mycobacterial organisms.
Line 13:		Line 15:

	From MEDLINEÂ®/PubMedÂ®, a database of the U.S. National Library of Medicine.<br>		From MEDLINEÂ®/PubMedÂ®, a database of the U.S. National Library of Medicine.<br>
		+	</div>
	== References ==		== References ==
	<references/>		<references/>

OCA at 10:12, 30 April 2014

OCA — Wed, 30 Apr 2014 10:12:58 GMT

←Older revision		Revision as of 10:12, 30 April 2014
Line 3:		Line 3:
	== Structural highlights ==		== Structural highlights ==
	[[4cv1]] is a 8 chain structure with sequence from [http://en.wikipedia.org/wiki/Ecobd Ecobd]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4CV1 OCA]. <br>		[[4cv1]] is a 8 chain structure with sequence from [http://en.wikipedia.org/wiki/Ecobd Ecobd]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4CV1 OCA]. <br>
-	<b>Related:</b> [[4cuz\|4cuz]], [[4cv0\|4cv0]], [[4cv2\|4cv2]], [[4cv3\|4cv3]]<br>	+	<b>[[Ligand\|Ligands:]]</b> <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=NDP:NADPH+DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NDP</scene>, <scene name='pdbligand=PT6:1-(3-AMINO-2-METHYLBENZYL)-4-[2-(THIOPHEN-2-YL)ETHOXY]PYRIDIN-2(1H)-ONE'>PT6</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene><br>
		+	<b>[[Related_structure\|Related:]]</b> [[4cuz\|4cuz]], [[4cv0\|4cv0]], [[4cv2\|4cv2]], [[4cv3\|4cv3]]<br>
	<b>Activity:</b> <span class='plainlinks'>[http://en.wikipedia.org/wiki/Glucokinase Glucokinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.1.2 2.7.1.2] </span><br>		<b>Activity:</b> <span class='plainlinks'>[http://en.wikipedia.org/wiki/Glucokinase Glucokinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.1.2 2.7.1.2] </span><br>
		+	<b>Resources:</b> <span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4cv1 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4cv1 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4cv1 RCSB], [http://www.ebi.ac.uk/pdbsum/4cv1 PDBsum]</span><br>
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
	Determining the molecular basis for target selectivity is of particular importance in drug discovery. The ideal antibiotic should be active against a broad spectrum of pathogenic organisms with a minimal effect on human targets. CG400549 - a Staphylococcus-specific 2-pyridone compound that inhibits the enoyl-ACP reductase (FabI) - has recently been shown to possess human efficacy for the treatment of methicillin-resistant Staphylococcus aureus (MRSA) infections (www.crystalgenomics.com), which constitute a serious threat to human health. In this study, we solved the structures of three different FabI homologues in complex with several pyridone inhibitors including CG400549. Based on these structures we rationalize the 65-fold reduced affinity of CG400549 towards Escherichia coli vs. S. aureus FabI and implement concepts to improve the spectrum of antibacterial activity. The identification of different conformational states along the reaction coordinate of the enzymatic hydride transfer provides an elegant visual depiction of the relationship between catalysis and inhibition, which facilitates rational inhibitor design. Ultimately, we developed the novel 4-pyridone-based FabI inhibitor PT166 that retained favorable pharmacokinetics and efficacy in a mouse model of S. aureus infection with extended activity against Gram-negative and mycobacterial organisms.		Determining the molecular basis for target selectivity is of particular importance in drug discovery. The ideal antibiotic should be active against a broad spectrum of pathogenic organisms with a minimal effect on human targets. CG400549 - a Staphylococcus-specific 2-pyridone compound that inhibits the enoyl-ACP reductase (FabI) - has recently been shown to possess human efficacy for the treatment of methicillin-resistant Staphylococcus aureus (MRSA) infections (www.crystalgenomics.com), which constitute a serious threat to human health. In this study, we solved the structures of three different FabI homologues in complex with several pyridone inhibitors including CG400549. Based on these structures we rationalize the 65-fold reduced affinity of CG400549 towards Escherichia coli vs. S. aureus FabI and implement concepts to improve the spectrum of antibacterial activity. The identification of different conformational states along the reaction coordinate of the enzymatic hydride transfer provides an elegant visual depiction of the relationship between catalysis and inhibition, which facilitates rational inhibitor design. Ultimately, we developed the novel 4-pyridone-based FabI inhibitor PT166 that retained favorable pharmacokinetics and efficacy in a mouse model of S. aureus infection with extended activity against Gram-negative and mycobacterial organisms.

OCA at 05:33, 30 April 2014

OCA — Wed, 30 Apr 2014 05:33:40 GMT

←Older revision		Revision as of 05:33, 30 April 2014
Line 1:		Line 1:
-	~~{{STRUCTURE_4cv1\| PDB=4cv1 \| SCENE= }}~~	+	==Crystal structure of S. aureus FabI in complex with NADPH and CG400549==
-	===Crystal structure of S. aureus FabI in complex with NADPH and CG400549===	+	<StructureSection load='4cv1' size='340' side='right' caption='[[4cv1]], [[Resolution\|resolution]] 1.95Å' scene=''>
		+	== Structural highlights ==
		+	[[4cv1]] is a 8 chain structure with sequence from [http://en.wikipedia.org/wiki/Ecobd Ecobd]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4CV1 OCA]. <br>
		+	<b>Related:</b> [[4cuz\|4cuz]], [[4cv0\|4cv0]], [[4cv2\|4cv2]], [[4cv3\|4cv3]]<br>
		+	<b>Activity:</b> <span class='plainlinks'>[http://en.wikipedia.org/wiki/Glucokinase Glucokinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.1.2 2.7.1.2] </span><br>
		+	== Publication Abstract from PubMed ==
		+	Determining the molecular basis for target selectivity is of particular importance in drug discovery. The ideal antibiotic should be active against a broad spectrum of pathogenic organisms with a minimal effect on human targets. CG400549 - a Staphylococcus-specific 2-pyridone compound that inhibits the enoyl-ACP reductase (FabI) - has recently been shown to possess human efficacy for the treatment of methicillin-resistant Staphylococcus aureus (MRSA) infections (www.crystalgenomics.com), which constitute a serious threat to human health. In this study, we solved the structures of three different FabI homologues in complex with several pyridone inhibitors including CG400549. Based on these structures we rationalize the 65-fold reduced affinity of CG400549 towards Escherichia coli vs. S. aureus FabI and implement concepts to improve the spectrum of antibacterial activity. The identification of different conformational states along the reaction coordinate of the enzymatic hydride transfer provides an elegant visual depiction of the relationship between catalysis and inhibition, which facilitates rational inhibitor design. Ultimately, we developed the novel 4-pyridone-based FabI inhibitor PT166 that retained favorable pharmacokinetics and efficacy in a mouse model of S. aureus infection with extended activity against Gram-negative and mycobacterial organisms.

-	~~==About this Structure==~~	+	Rational Design of Broad-Spectrum Antibacterial Activity based on a Clinically Relevant Enoyl-ACP Reductase Inhibitor.,Schiebel J, Chang A, Shah S, Lu Y, Liu L, Pan P, Hirschbeck MW, Tareilus M, Eltschkner S, Yu W, Cummings JE, Knudson SE, Bommineni GR, Walker SG, Slayden RA, Sotriffer CA, Tonge PJ, Kisker C J Biol Chem. 2014 Apr 16. PMID:24739388<ref>PMID:24739388</ref>
-	~~[[4cv1]] is~~ a ~~8 chain structure~~. ~~Full crystallographic information is available from [http~~://~~oca~~.~~weizmann~~.ac.il/~~oca-bin~~/~~ocashort?id=4CV1 OCA~~].	+
		+	From MEDLINEÂ®/PubMedÂ®, a database of the U.S. National Library of Medicine.<br>
		+	== References ==
		+	<references/>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Ecobd]]
	[[Category: Chang, A.]]		[[Category: Chang, A.]]
	[[Category: Kisker, C.]]		[[Category: Kisker, C.]]

OCA at 10:00, 16 April 2014

OCA — Wed, 16 Apr 2014 10:00:43 GMT

←Older revision		Revision as of 10:00, 16 April 2014
Line 1:		Line 1:
-	~~'''Unreleased~~ structure~~'''~~	+	{{STRUCTURE_4cv1\| PDB=4cv1 \| SCENE= }}
		+	===Crystal structure of S. aureus FabI in complex with NADPH and CG400549===

-	~~The entry~~ 4cv1 is ~~ON HOLD until Paper Publication~~	+	==About this Structure==
-		+	[[4cv1]] is a 8 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4CV1 OCA].
-	~~Authors~~: ~~Schiebel, J~~., Chang, A., Shah, S., Tonge, P.J.~~, Kisker, C.~~	+	[[Category: Chang, A.]]
-		+	[[Category: Kisker, C.]]
-	~~Description~~: ~~Crystal structure of S. aureus FabI in complex with NADPH and CG400549~~	+	[[Category: Schiebel, J.]]
		+	[[Category: Shah, S.]]
		+	[[Category: Tonge, P J.]]
		+	[[Category: Enoyl-acp reductase]]
		+	[[Category: Fatty acid biosynthesis]]
		+	[[Category: Lipid synthesis]]
		+	[[Category: Oxidoreductase]]
		+	[[Category: Safabi]]
		+	[[Category: Short-chain dehydrogenase/reductase superfamily]]