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==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]] 2.35&Aring;' scene=''>
<StructureSection load='4bae' size='340' side='right'caption='[[4bae]], [[Resolution|resolution]] 2.35&Aring;' 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/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"><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]] 2.35&#8491;</td></tr>
<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4b6c|4b6c]]</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'>[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'>[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'>[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 ==
== 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 ==
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
From MEDLINE&reg;/PubMed&reg;, 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==
*[[Gyrase|Gyrase]]
*[[Gyrase 3D Structures|Gyrase 3D Structures]]
== References ==
== References ==
<references/>
<references/>
__TOC__
__TOC__
</StructureSection>
</StructureSection>
[[Category: Bacillus smegmatis trevisan 1889]]
[[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]]
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