3g75

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{{STRUCTURE_3g75| PDB=3g75 | SCENE= }}
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==Crystal structure of Staphylococcus aureus Gyrase B co-complexed with 4-METHYL-5-[3-(METHYLSULFANYL)-1H-PYRAZOL-5-YL]-2-THIOPHEN-2-YL-1,3-THIAZOLE inhibitor==
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===Crystal structure of Staphylococcus aureus Gyrase B co-complexed with 4-METHYL-5-[3-(METHYLSULFANYL)-1H-PYRAZOL-5-YL]-2-THIOPHEN-2-YL-1,3-THIAZOLE inhibitor===
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<StructureSection load='3g75' size='340' side='right' caption='[[3g75]], [[Resolution|resolution]] 2.30&Aring;' scene=''>
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{{ABSTRACT_PUBMED_20356737}}
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== Structural highlights ==
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<table><tr><td colspan='2'>[[3g75]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Staphylococcus_aureus Staphylococcus aureus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3G75 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3G75 FirstGlance]. <br>
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</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=B48:4-METHYL-5-[3-(METHYLSULFANYL)-1H-PYRAZOL-5-YL]-2-THIOPHEN-2-YL-1,3-THIAZOLE'>B48</scene></td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[3g7b|3g7b]], [[3g7e|3g7e]]</td></tr>
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<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">gyrB ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=1280 Staphylococcus aureus])</td></tr>
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<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>
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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=3g75 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3g75 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3g75 RCSB], [http://www.ebi.ac.uk/pdbsum/3g75 PDBsum]</span></td></tr>
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</table>
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== Evolutionary Conservation ==
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[[Image:Consurf_key_small.gif|200px|right]]
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Check<jmol>
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<jmolCheckbox>
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<scriptWhenChecked>select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/g7/3g75_consurf.spt"</scriptWhenChecked>
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<scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview01.spt</scriptWhenUnchecked>
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<text>to colour the structure by Evolutionary Conservation</text>
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</jmolCheckbox>
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</jmol>, as determined by [http://consurfdb.tau.ac.il/ ConSurfDB]. You may read the [[Conservation%2C_Evolutionary|explanation]] of the method and the full data available from [http://bental.tau.ac.il/new_ConSurfDB/chain_selection.php?pdb_ID=2ata ConSurf].
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<div style="clear:both"></div>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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Bacterial DNA gyrase is an attractive target for the investigation of new antibacterial agents. Inhibitors of the GyrB subunit, which contains the ATP-binding site, are described in this communication. Novel, substituted 5-(1H-pyrazol-3-yl)thiazole compounds were identified as inhibitors of bacterial gyrase. Structure-guided optimization led to greater enzymatic potency and moderate antibacterial potency. Data are presented for the demonstration of selective enzyme inhibition of Escherichia coli GyrB over Staphylococcus aureus GyrB.
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==Function==
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Discovery of pyrazolthiazoles as novel and potent inhibitors of bacterial gyrase.,Ronkin SM, Badia M, Bellon S, Grillot AL, Gross CH, Grossman TH, Mani N, Parsons JD, Stamos D, Trudeau M, Wei Y, Charifson PS Bioorg Med Chem Lett. 2010 May 1;20(9):2828-31. doi: 10.1016/j.bmcl.2010.03.052. , Epub 2010 Mar 15. PMID:20356737<ref>PMID:20356737</ref>
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[[http://www.uniprot.org/uniprot/GYRB_STAAU GYRB_STAAU]] 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.[HAMAP-Rule:MF_01898]
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==About this Structure==
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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[[3g75]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Staphylococcus_aureus Staphylococcus aureus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3G75 OCA].
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</div>
==See Also==
==See Also==
*[[Gyrase|Gyrase]]
*[[Gyrase|Gyrase]]
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== References ==
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==Reference==
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<references/>
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<ref group="xtra">PMID:020356737</ref><references group="xtra"/><references/>
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__TOC__
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</StructureSection>
[[Category: Staphylococcus aureus]]
[[Category: Staphylococcus aureus]]
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[[Category: Charifson, P.]]
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[[Category: Charifson, P]]
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[[Category: Wei, Y.]]
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[[Category: Wei, Y]]
[[Category: Antibiotic resistance]]
[[Category: Antibiotic resistance]]
[[Category: Isomerase]]
[[Category: Isomerase]]
[[Category: Isomerase-isomerase inhibitor complex]]
[[Category: Isomerase-isomerase inhibitor complex]]

Revision as of 13:16, 18 December 2014

Crystal structure of Staphylococcus aureus Gyrase B co-complexed with 4-METHYL-5-[3-(METHYLSULFANYL)-1H-PYRAZOL-5-YL]-2-THIOPHEN-2-YL-1,3-THIAZOLE inhibitor

3g75, resolution 2.30Å

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