4bae - Revision history

OCA at 11:46, 20 December 2023

2023-12-20T11:46:49Z

←Older revision		Revision as of 11:46, 20 December 2023
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	<StructureSection load='4bae' size='340' side='right'caption='[[4bae]], [[Resolution\|resolution]] 2.35Å' scene=''>		<StructureSection load='4bae' size='340' side='right'caption='[[4bae]], [[Resolution\|resolution]] 2.35Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[4bae]] is a 4 chain structure with sequence from [https://en.wikipedia.org/wiki/~~"bacillus_smegmatis"_trevisan_1889 "bacillus~~ smegmatis~~" trevisan 1889~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4BAE OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4BAE FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[4bae]] is a 4 chain structure with sequence from [https://en.wikipedia.org/wiki/Mycolicibacterium_smegmatis Mycolicibacterium smegmatis]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4BAE OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4BAE FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=RWX:2-[(3S,4R)-4-[(3-BROMANYL-4-CHLORANYL-5-METHYL-1H-PYRROL-2-YL)CARBONYLAMINO]-3-METHOXY-PIPERIDIN-1-YL]-4-(2-METHYL-1,2,4-TRIAZOL-3-YL)-1,3-THIAZOLE-5-CARBOXYLIC+ACID'>RWX</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]] 2.35Å</td></tr>
-	~~<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat"><div style='overflow: auto; max-height: 3em;'>[[4b6c\|4b6c]]</div></td></tr>~~	+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=RWX:2-[(3S,4R)-4-[(3-BROMANYL-4-CHLORANYL-5-METHYL-1H-PYRROL-2-YL)CARBONYLAMINO]-3-METHOXY-PIPERIDIN-1-YL]-4-(2-METHYL-1,2,4-TRIAZOL-3-YL)-1,3-THIAZOLE-5-CARBOXYLIC+ACID'>RWX</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
-	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/DNA_topoisomerase_(ATP-hydrolyzing) DNA topoisomerase (ATP-hydrolyzing)], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=5.99.1.3 5.99.1.3] </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=4bae FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4bae OCA], [https://pdbe.org/4bae PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4bae RCSB], [https://www.ebi.ac.uk/pdbsum/4bae PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4bae 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=4bae FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4bae OCA], [https://pdbe.org/4bae PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4bae RCSB], [https://www.ebi.ac.uk/pdbsum/4bae PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4bae ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
-	[[https://www.uniprot.org/uniprot/GYRB_MYCSM GYRB_MYCSM]] DNA gyrase negatively supercoils closed circular double-stranded DNA in an ATP-dependent manner and also catalyzes the interconversion of other topological isomers of double-stranded DNA rings, including catenanes and knotted rings.	+	[https://www.uniprot.org/uniprot/GYRB_MYCSM GYRB_MYCSM] DNA gyrase negatively supercoils closed circular double-stranded DNA in an ATP-dependent manner and also catalyzes the interconversion of other topological isomers of double-stranded DNA rings, including catenanes and knotted rings.
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 27:		Line 26:
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: Bacillus smegmatis trevisan 1889]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: ~~Gingell, H G~~]]	+	[[Category: Mycolicibacterium smegmatis]]
-	[[Category: ~~Madhavapeddi, P~~]]	+	[[Category: Gingell HG]]
-	[[Category: ~~Read, J A~~]]	+	[[Category: Madhavapeddi P]]
-	[[Category: ~~Dna topoisomerase]]~~	+	[[Category: Read JA]]
-	~~[[Category: Inhibitor]]~~	+
-	~~[[Category: Isomerase~~]]	+

OCA at 07:05, 31 August 2022

2022-08-31T07:05:45Z

←Older revision		Revision as of 07:05, 31 August 2022
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	<StructureSection load='4bae' size='340' side='right'caption='[[4bae]], [[Resolution\|resolution]] 2.35Å' scene=''>		<StructureSection load='4bae' size='340' side='right'caption='[[4bae]], [[Resolution\|resolution]] 2.35Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[4bae]] is a 4 chain structure with sequence from [~~http~~://en.wikipedia.org/wiki/"bacillus_smegmatis"_trevisan_1889 "bacillus smegmatis" trevisan 1889]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4BAE OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=4BAE FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[4bae]] is a 4 chain structure with sequence from [https://en.wikipedia.org/wiki/"bacillus_smegmatis"_trevisan_1889 "bacillus smegmatis" trevisan 1889]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4BAE OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4BAE FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=RWX:2-[(3S,4R)-4-[(3-BROMANYL-4-CHLORANYL-5-METHYL-1H-PYRROL-2-YL)CARBONYLAMINO]-3-METHOXY-PIPERIDIN-1-YL]-4-(2-METHYL-1,2,4-TRIAZOL-3-YL)-1,3-THIAZOLE-5-CARBOXYLIC+ACID'>RWX</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=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=RWX:2-[(3S,4R)-4-[(3-BROMANYL-4-CHLORANYL-5-METHYL-1H-PYRROL-2-YL)CARBONYLAMINO]-3-METHOXY-PIPERIDIN-1-YL]-4-(2-METHYL-1,2,4-TRIAZOL-3-YL)-1,3-THIAZOLE-5-CARBOXYLIC+ACID'>RWX</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">[[4b6c\|4b6c]]</td></tr>	+	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat"><div style='overflow: auto; max-height: 3em;'>[[4b6c\|4b6c]]</div></td></tr>
-	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[~~http~~://en.wikipedia.org/wiki/DNA_topoisomerase_(ATP-hydrolyzing) DNA topoisomerase (ATP-hydrolyzing)], with EC number [~~http~~://www.brenda-enzymes.info/php/result_flat.php4?ecno=5.99.1.3 5.99.1.3] </span></td></tr>	+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/DNA_topoisomerase_(ATP-hydrolyzing) DNA topoisomerase (ATP-hydrolyzing)], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=5.99.1.3 5.99.1.3] </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=4bae FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4bae OCA], [~~http~~://pdbe.org/4bae PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=4bae RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/4bae PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=4bae 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=4bae FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4bae OCA], [https://pdbe.org/4bae PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4bae RCSB], [https://www.ebi.ac.uk/pdbsum/4bae PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4bae ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
-	[[~~http~~://www.uniprot.org/uniprot/GYRB_MYCSM GYRB_MYCSM]] DNA gyrase negatively supercoils closed circular double-stranded DNA in an ATP-dependent manner and also catalyzes the interconversion of other topological isomers of double-stranded DNA rings, including catenanes and knotted rings.	+	[[https://www.uniprot.org/uniprot/GYRB_MYCSM GYRB_MYCSM]] DNA gyrase negatively supercoils closed circular double-stranded DNA in an ATP-dependent manner and also catalyzes the interconversion of other topological isomers of double-stranded DNA rings, including catenanes and knotted rings.
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==

OCA at 18:16, 14 August 2019

2019-08-14T18:16:01Z

←Older revision		Revision as of 18:16, 14 August 2019
Line 1:		Line 1:

	==Optimisation of pyrroleamides as mycobacterial GyrB ATPase inhibitors: Structure Activity Relationship and in vivo efficacy in the mouse model of tuberculosis==		==Optimisation of pyrroleamides as mycobacterial GyrB ATPase inhibitors: Structure Activity Relationship and in vivo efficacy in the mouse model of tuberculosis==
-	<StructureSection load='4bae' size='340' side='right' caption='[[4bae]], [[Resolution\|resolution]] 2.35Å' scene=''>	+	<StructureSection load='4bae' size='340' side='right'caption='[[4bae]], [[Resolution\|resolution]] 2.35Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[4bae]] is a 4 chain structure with sequence from [http://en.wikipedia.org/wiki/"bacillus_smegmatis"_trevisan_1889 "bacillus smegmatis" trevisan 1889]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4BAE OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4BAE FirstGlance]. <br>		<table><tr><td colspan='2'>[[4bae]] is a 4 chain structure with sequence from [http://en.wikipedia.org/wiki/"bacillus_smegmatis"_trevisan_1889 "bacillus smegmatis" trevisan 1889]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4BAE OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4BAE FirstGlance]. <br>
Line 20:		Line 20:
	</div>		</div>
	<div class="pdbe-citations 4bae" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 4bae" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Gyrase 3D Structures\|Gyrase 3D Structures]]
	== References ==		== References ==
	<references/>		<references/>
Line 25:		Line 28:
	</StructureSection>		</StructureSection>
	[[Category: Bacillus smegmatis trevisan 1889]]		[[Category: Bacillus smegmatis trevisan 1889]]
		+	[[Category: Large Structures]]
	[[Category: Gingell, H G]]		[[Category: Gingell, H G]]
	[[Category: Madhavapeddi, P]]		[[Category: Madhavapeddi, P]]

OCA at 10:15, 8 November 2017

2017-11-08T10:15:29Z

←Older revision		Revision as of 10:15, 8 November 2017
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	<StructureSection load='4bae' size='340' side='right' caption='[[4bae]], [[Resolution\|resolution]] 2.35Å' scene=''>		<StructureSection load='4bae' size='340' side='right' caption='[[4bae]], [[Resolution\|resolution]] 2.35Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[4bae]] is a 4 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4BAE OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4BAE FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[4bae]] is a 4 chain structure with sequence from [http://en.wikipedia.org/wiki/"bacillus_smegmatis"_trevisan_1889 "bacillus smegmatis" trevisan 1889]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4BAE OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4BAE FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=RWX:2-[(3S,4R)-4-[(3-BROMANYL-4-CHLORANYL-5-METHYL-1H-PYRROL-2-YL)CARBONYLAMINO]-3-METHOXY-PIPERIDIN-1-YL]-4-(2-METHYL-1,2,4-TRIAZOL-3-YL)-1,3-THIAZOLE-5-CARBOXYLIC+ACID'>RWX</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"><scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=RWX:2-[(3S,4R)-4-[(3-BROMANYL-4-CHLORANYL-5-METHYL-1H-PYRROL-2-YL)CARBONYLAMINO]-3-METHOXY-PIPERIDIN-1-YL]-4-(2-METHYL-1,2,4-TRIAZOL-3-YL)-1,3-THIAZOLE-5-CARBOXYLIC+ACID'>RWX</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">[[4b6c\|4b6c]]</td></tr>		<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4b6c\|4b6c]]</td></tr>
Line 20:		Line 20:
	</div>		</div>
	<div class="pdbe-citations 4bae" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 4bae" style="background-color:#fffaf0;"></div>
-
-	==See Also==
-	*[[Gyrase\|Gyrase]]
	== References ==		== References ==
	<references/>		<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
		+	[[Category: Bacillus smegmatis trevisan 1889]]
	[[Category: Gingell, H G]]		[[Category: Gingell, H G]]
	[[Category: Madhavapeddi, P]]		[[Category: Madhavapeddi, P]]

OCA at 11:38, 15 December 2016

2016-12-15T11:38:59Z

←Older revision		Revision as of 11:38, 15 December 2016
Line 3:		Line 3:
	<StructureSection load='4bae' size='340' side='right' caption='[[4bae]], [[Resolution\|resolution]] 2.35Å' scene=''>		<StructureSection load='4bae' size='340' side='right' caption='[[4bae]], [[Resolution\|resolution]] 2.35Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[4bae]] is a 4 chain structure ~~with sequence from [http://en.wikipedia.org/wiki/"bacillus_smegmatis"_trevisan_1889 "bacillus smegmatis" trevisan 1889]~~. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4BAE OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4BAE FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[4bae]] is a 4 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4BAE OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4BAE FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=RWX:2-[(3S,4R)-4-[(3-BROMANYL-4-CHLORANYL-5-METHYL-1H-PYRROL-2-YL)CARBONYLAMINO]-3-METHOXY-PIPERIDIN-1-YL]-4-(2-METHYL-1,2,4-TRIAZOL-3-YL)-1,3-THIAZOLE-5-CARBOXYLIC+ACID'>RWX</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"><scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=RWX:2-[(3S,4R)-4-[(3-BROMANYL-4-CHLORANYL-5-METHYL-1H-PYRROL-2-YL)CARBONYLAMINO]-3-METHOXY-PIPERIDIN-1-YL]-4-(2-METHYL-1,2,4-TRIAZOL-3-YL)-1,3-THIAZOLE-5-CARBOXYLIC+ACID'>RWX</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">[[4b6c\|4b6c]]</td></tr>		<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4b6c\|4b6c]]</td></tr>
Line 27:		Line 27:
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: Bacillus smegmatis trevisan 1889]]
	[[Category: Gingell, H G]]		[[Category: Gingell, H G]]
	[[Category: Madhavapeddi, P]]		[[Category: Madhavapeddi, P]]

OCA at 22:05, 5 August 2016

2016-08-05T22:05:11Z

←Older revision		Revision as of 22:05, 5 August 2016
Line 1:		Line 1:
		+
	==Optimisation of pyrroleamides as mycobacterial GyrB ATPase inhibitors: Structure Activity Relationship and in vivo efficacy in the mouse model of tuberculosis==		==Optimisation of pyrroleamides as mycobacterial GyrB ATPase inhibitors: Structure Activity Relationship and in vivo efficacy in the mouse model of tuberculosis==
	<StructureSection load='4bae' size='340' side='right' caption='[[4bae]], [[Resolution\|resolution]] 2.35Å' scene=''>		<StructureSection load='4bae' size='340' side='right' caption='[[4bae]], [[Resolution\|resolution]] 2.35Å' scene=''>
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	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4b6c\|4b6c]]</td></tr>		<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4b6c\|4b6c]]</td></tr>
	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/DNA_topoisomerase_(ATP-hydrolyzing) DNA topoisomerase (ATP-hydrolyzing)], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=5.99.1.3 5.99.1.3] </span></td></tr>		<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/DNA_topoisomerase_(ATP-hydrolyzing) DNA topoisomerase (ATP-hydrolyzing)], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=5.99.1.3 5.99.1.3] </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=4bae FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4bae OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4bae RCSB], [http://www.ebi.ac.uk/pdbsum/4bae 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=4bae FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4bae OCA], [http://pdbe.org/4bae PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4bae RCSB], [http://www.ebi.ac.uk/pdbsum/4bae PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4bae ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
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 4bae" style="background-color:#fffaf0;"></div>

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

OCA at 22:18, 25 December 2014

2014-12-25T22:18:18Z

←Older revision		Revision as of 22:18, 25 December 2014
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	<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=4bae FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4bae OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4bae RCSB], [http://www.ebi.ac.uk/pdbsum/4bae 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=4bae FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4bae OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4bae RCSB], [http://www.ebi.ac.uk/pdbsum/4bae PDBsum]</span></td></tr>
	</table>		</table>
		+	== Function ==
		+	[[http://www.uniprot.org/uniprot/GYRB_MYCSM GYRB_MYCSM]] DNA gyrase negatively supercoils closed circular double-stranded DNA in an ATP-dependent manner and also catalyzes the interconversion of other topological isomers of double-stranded DNA rings, including catenanes and knotted rings.
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==

OCA at 17:32, 21 December 2014

2014-12-21T17:32:09Z

←Older revision		Revision as of 17:32, 21 December 2014
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-	~~{{STRUCTURE_4bae\| PDB=4bae \| SCENE= }}~~	+	==Optimisation of pyrroleamides as mycobacterial GyrB ATPase inhibitors: Structure Activity Relationship and in vivo efficacy in the mouse model of tuberculosis==
-	===Optimisation of pyrroleamides as mycobacterial GyrB ATPase inhibitors: Structure Activity Relationship and in vivo efficacy in the mouse model of tuberculosis===	+	<StructureSection load='4bae' size='340' side='right' caption='[[4bae]], [[Resolution\|resolution]] 2.35Å' scene=''>
-	~~{{ABSTRACT_PUBMED_24126580}}~~	+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[4bae]] is a 4 chain structure with sequence from [http://en.wikipedia.org/wiki/"bacillus_smegmatis"_trevisan_1889 "bacillus smegmatis" trevisan 1889]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4BAE OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4BAE FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=RWX:2-[(3S,4R)-4-[(3-BROMANYL-4-CHLORANYL-5-METHYL-1H-PYRROL-2-YL)CARBONYLAMINO]-3-METHOXY-PIPERIDIN-1-YL]-4-(2-METHYL-1,2,4-TRIAZOL-3-YL)-1,3-THIAZOLE-5-CARBOXYLIC+ACID'>RWX</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">[[4b6c\|4b6c]]</td></tr>
		+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/DNA_topoisomerase_(ATP-hydrolyzing) DNA topoisomerase (ATP-hydrolyzing)], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=5.99.1.3 5.99.1.3] </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=4bae FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4bae OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4bae RCSB], [http://www.ebi.ac.uk/pdbsum/4bae PDBsum]</span></td></tr>
		+	</table>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	Moxifloxacin has shown excellent activity against drug sensitive as well as drug resistant tuberculosis (TB) thus confirming DNA gyrase as a clinically validated target for discovering novel anti-TB agents. We have identified novel inhibitors in the pyrrolamide class which kill Mycobacterium tuberculosis through inhibition of ATPase activity catalysed by the GyrB domain of DNA gyrase. A homology model of M.tuberculosis H37Rv GyrB domain was used for deciphering structure activity relationship and binding interactions of inhibitors with mycobacterial GyrB enzyme. Proposed binding interactions were later confirmed through co-crystal structure studies with Mycobacterium smegmatis GyrB ATPase domain. The most potent compound in this series inhibited supercoiling activity of DNA gyrase with an IC50 < 5 nM, an MIC of 0.03 mug/mL against M.tuberculosis H37Rv and an MIC90 < 0.25 mug/mL against 99 drug resistant, clinical isolates of M.tuberculosis. The frequency of isolating spontaneous resistant mutants was approximately 10-6 to 10-8 and the point mutation mapped to M.tuberculosis GyrB domain (Ser 208 Ala) thus confirming its mode of action. The best compound tested for in vivo efficacy in the mouse model showed 1.1 log reduction in lung CFU in the acute model and 0.7 log reduction in the chronic model. This class of GyrB inhibitors could be developed as novel anti-TB agents.

-	~~==Function==~~	+	Optimization of pyrrolamides as mycobacterial GyrB ATPase inhibitors: Structure Activity Relationship and in vivo efficacy in the mouse model of tuberculosis.,Hameed SP, Solapure S, Mukherjee K, Nandi V, Waterson D, Shandil R, Balganesh M, Sambandamurthy VK, Raichurkar AK, Deshpande A, Ghosh A, Awasthy D, Shanbhag G, Sheikh G, McMiken H, Puttur J, Reddy J, Werngren J, Read J, Kumar M, R M, Chinnapattu M, Madhavapeddi P, Manjrekar P, Basu R, Gaonkar S, Sharma S, Hoffner S, Humnabadkar V, Subbulakshmi V, Panduga V Antimicrob Agents Chemother. 2013 Oct 14. PMID:24126580<ref>PMID:24126580</ref>
-	~~[[http~~:~~//www.uniprot.org/uniprot/GYRB_MYCSM GYRB_MYCSM]] DNA gyrase negatively supercoils closed circular double-stranded DNA in an ATP-dependent manner~~ and ~~also catalyzes~~ the ~~interconversion~~ of ~~other topological isomers of double-stranded DNA rings~~, ~~including catenanes and knotted rings~~.	+

-	~~==About this Structure==~~	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	~~[[4bae]] is~~ a ~~4 chain structure with sequence from [http://en~~.~~wikipedia~~.~~org/wiki/"bacillus_smegmatis"_trevisan_1889 "bacillus smegmatis" trevisan 1889]~~. ~~Full crystallographic information is available from [http:~~/~~/oca.weizmann.ac.il/oca-bin/ocashort?id=4BAE OCA].~~	+	</div>

-	==~~Reference~~==	+	==See Also==
-	~~<ref group~~=~~"xtra">PMID:024126580</ref>~~<references ~~group="xtra"~~/><~~references~~/>	+	*[[Gyrase\|Gyrase]]
		+	== References ==
		+	<references/>
		+	__TOC__
		+	</StructureSection>
	[[Category: Bacillus smegmatis trevisan 1889]]		[[Category: Bacillus smegmatis trevisan 1889]]
-	[[Category: Gingell, H G.]]	+	[[Category: Gingell, H G]]
-	[[Category: Madhavapeddi, P.]]	+	[[Category: Madhavapeddi, P]]
-	[[Category: Read, J A.]]	+	[[Category: Read, J A]]
	[[Category: Dna topoisomerase]]		[[Category: Dna topoisomerase]]
	[[Category: Inhibitor]]		[[Category: Inhibitor]]
	[[Category: Isomerase]]		[[Category: Isomerase]]

OCA at 07:09, 15 January 2014

2014-01-15T07:09:40Z

←Older revision		Revision as of 07:09, 15 January 2014
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	==About this Structure==		==About this Structure==
-	[[4bae]] is a 4 chain structure with sequence from [http://en.wikipedia.org/wiki/~~Mycobacterium_smegmatis Mycobacterium~~ smegmatis]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4BAE OCA].	+	[[4bae]] is a 4 chain structure with sequence from [http://en.wikipedia.org/wiki/"bacillus_smegmatis"_trevisan_1889 "bacillus smegmatis" trevisan 1889]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4BAE OCA].

	==Reference==		==Reference==
	<ref group="xtra">PMID:024126580</ref><references group="xtra"/><references/>		<ref group="xtra">PMID:024126580</ref><references group="xtra"/><references/>
-	[[Category: ~~Mycobacterium~~ smegmatis]]	+	[[Category: Bacillus smegmatis trevisan 1889]]
	[[Category: Gingell, H G.]]		[[Category: Gingell, H G.]]
	[[Category: Madhavapeddi, P.]]		[[Category: Madhavapeddi, P.]]

OCA at 09:41, 30 October 2013

2013-10-30T09:41:09Z

←Older revision		Revision as of 09:41, 30 October 2013
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-	~~'''Unreleased structure'''~~	+	{{STRUCTURE_4bae\| PDB=4bae \| SCENE= }}
		+	===Optimisation of pyrroleamides as mycobacterial GyrB ATPase inhibitors: Structure Activity Relationship and in vivo efficacy in the mouse model of tuberculosis===
		+	{{ABSTRACT_PUBMED_24126580}}

-	~~The entry 4bae is ON HOLD until Paper Publication~~	+	==Function==
		+	[[http://www.uniprot.org/uniprot/GYRB_MYCSM GYRB_MYCSM]] DNA gyrase negatively supercoils closed circular double-stranded DNA in an ATP-dependent manner and also catalyzes the interconversion of other topological isomers of double-stranded DNA rings, including catenanes and knotted rings.

-	~~Authors~~: ~~READ, J~~.A.~~, GINGELL, H~~.G.~~, Madhavapeddi, P~~.	+	==About this Structure==
		+	[[4bae]] is a 4 chain structure with sequence from [http://en.wikipedia.org/wiki/Mycobacterium_smegmatis Mycobacterium smegmatis]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4BAE OCA].

-	~~Description~~: ~~Optimisation of pyrroleamides as mycobacterial GyrB ATPase inhibitors~~: ~~Structure Activity Relationship and in vivo efficacy in the mouse model of tuberculosis~~	+	==Reference==
		+	<ref group="xtra">PMID:024126580</ref><references group="xtra"/><references/>
		+	[[Category: Mycobacterium smegmatis]]
		+	[[Category: Gingell, H G.]]
		+	[[Category: Madhavapeddi, P.]]
		+	[[Category: Read, J A.]]
		+	[[Category: Dna topoisomerase]]
		+	[[Category: Inhibitor]]
		+	[[Category: Isomerase]]