4bul

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{{STRUCTURE_4bul| PDB=4bul | SCENE= }}
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==Novel hydroxyl tricyclics (e.g. GSK966587) as potent inhibitors of bacterial type IIA topoisomerases==
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===Novel hydroxyl tricyclics (e.g. GSK966587) as potent inhibitors of bacterial type IIA topoisomerases===
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<StructureSection load='4bul' size='340' side='right' caption='[[4bul]], [[Resolution|resolution]] 2.60&Aring;' scene=''>
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{{ABSTRACT_PUBMED_23968823}}
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== Structural highlights ==
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<table><tr><td colspan='2'>[[4bul]] is a 6 chain structure with sequence from [http://en.wikipedia.org/wiki/Staan Staan]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4BUL OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4BUL 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=AE8:(S)-4-((4-(((2,3-DIHYDRO-[1,4]DIOXINO[2,3-C]PYRIDIN-7-YL)METHYL)AMINO)PIPERIDIN-1-YL)METHYL)-3-FLUORO-4-HYDROXY-4H-PYRROLO[3,2,1-DE][1,5]NAPHTHYRIDIN-7(5H)-ONE'>AE8</scene>, <scene name='pdbligand=MN:MANGANESE+(II)+ION'>MN</scene></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=4bul FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4bul OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4bul RCSB], [http://www.ebi.ac.uk/pdbsum/4bul PDBsum]</span></td></tr>
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</table>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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During the course of our research to find novel mode of action antibacterials, we discovered a series of hydroxyl tricyclic compounds that showed good potency against Gram-positive and Gram-negative pathogens. These compounds inhibit bacterial type IIA topoisomerases. Herein we will discuss structure-activity relationships in this series and report advanced studies on compound 1 (GSK966587) which demonstrates good PK and in vivo efficacy properties. X-ray crystallographic studies were used to provide insight into the structural basis for the difference in antibacterial potency between enantiomers.
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==Function==
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Novel hydroxyl tricyclics (e.g., GSK966587) as potent inhibitors of bacterial type IIA topoisomerases.,Miles TJ, Hennessy AJ, Bax B, Brooks G, Brown BS, Brown P, Cailleau N, Chen D, Dabbs S, Davies DT, Esken JM, Giordano I, Hoover JL, Huang J, Jones GE, Kusalakumari Sukmar SK, Spitzfaden C, Markwell RE, Minthorn EA, Rittenhouse S, Gwynn MN, Pearson ND Bioorg Med Chem Lett. 2013 Jul 17. pii: S0960-894X(13)00847-0. doi:, 10.1016/j.bmcl.2013.07.013. PMID:23968823<ref>PMID:23968823</ref>
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[[http://www.uniprot.org/uniprot/GYRB_STAAN GYRB_STAAN]] 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 (By similarity).
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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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[[4bul]] is a 6 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4BUL 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:023968823</ref><references group="xtra"/><references/>
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__TOC__
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[[Category: Bax, B.]]
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</StructureSection>
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[[Category: Brooks, G.]]
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[[Category: Staan]]
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[[Category: Brown, B S.]]
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[[Category: Bax, B]]
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[[Category: Brown, P.]]
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[[Category: Brooks, G]]
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[[Category: Cailleau, N.]]
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[[Category: Brown, B S]]
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[[Category: Chen, D.]]
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[[Category: Brown, P]]
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[[Category: Dabbs, S.]]
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[[Category: Cailleau, N]]
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[[Category: Davies, D T.]]
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[[Category: Chen, D]]
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[[Category: Esken, J M.]]
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[[Category: Dabbs, S]]
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[[Category: Giordano, I.]]
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[[Category: Davies, D T]]
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[[Category: Gwynn, M N.]]
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[[Category: Esken, J M]]
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[[Category: Hennessy, A J.]]
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[[Category: Giordano, I]]
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[[Category: Hoover, J L.]]
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[[Category: Gwynn, M N]]
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[[Category: Huang, J.]]
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[[Category: Hennessy, A J]]
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[[Category: Jones, G E.]]
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[[Category: Hoover, J L]]
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[[Category: Markwell, R E.]]
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[[Category: Huang, J]]
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[[Category: Miles, T J.]]
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[[Category: Jones, G E]]
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[[Category: Minthorn, E A.]]
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[[Category: Markwell, R E]]
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[[Category: Pearson, N D.]]
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[[Category: Miles, T J]]
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[[Category: Rittenhouse, S.]]
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[[Category: Minthorn, E A]]
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[[Category: Spitzfaden, C.]]
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[[Category: Pearson, N D]]
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[[Category: Sukmar, S K.K.]]
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[[Category: Rittenhouse, S]]
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[[Category: Spitzfaden, C]]
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[[Category: Sukmar, S K.K]]
[[Category: Isomerase]]
[[Category: Isomerase]]
[[Category: Nbti]]
[[Category: Nbti]]
[[Category: Type iia topoisomerase]]
[[Category: Type iia topoisomerase]]

Revision as of 09:05, 21 December 2014

Novel hydroxyl tricyclics (e.g. GSK966587) as potent inhibitors of bacterial type IIA topoisomerases

4bul, resolution 2.60Å

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