2xjg

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[[Image:2xjg.png|left|200px]]
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==Structure of HSP90 with small molecule inhibitor bound==
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<StructureSection load='2xjg' size='340' side='right' caption='[[2xjg]], [[Resolution|resolution]] 2.25&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[2xjg]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2XJG OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2XJG 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=XJG:1,3-DIHYDROISOINDOL-2-YL-(2-HYDROXY-4-METHOXY-5-PROPAN-2-YL-PHENYL)METHANONE'>XJG</scene></td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[1yes|1yes]], [[1uy9|1uy9]], [[2cdd|2cdd]], [[1byq|1byq]], [[1osf|1osf]], [[2bsm|2bsm]], [[2wi3|2wi3]], [[1uy8|1uy8]], [[2bug|2bug]], [[2wi4|2wi4]], [[2uwd|2uwd]], [[2wi7|2wi7]], [[2xhx|2xhx]], [[2bt0|2bt0]], [[1yer|1yer]], [[2xdu|2xdu]], [[1uyg|1uyg]], [[2ccu|2ccu]], [[2bz5|2bz5]], [[2xds|2xds]], [[2xdx|2xdx]], [[2ccs|2ccs]], [[1uyf|1uyf]], [[1uyi|1uyi]], [[1yc3|1yc3]], [[1uyd|1uyd]], [[2byi|2byi]], [[2xdl|2xdl]], [[2wi2|2wi2]], [[1uy6|1uy6]], [[2vci|2vci]], [[2wi1|2wi1]], [[2vcj|2vcj]], [[1yc4|1yc4]], [[2c2l|2c2l]], [[2fwz|2fwz]], [[2xdk|2xdk]], [[1uyh|1uyh]], [[1uyk|1uyk]], [[2cct|2cct]], [[2fwy|2fwy]], [[1uye|1uye]], [[1uyl|1uyl]], [[2xab|2xab]], [[2wi6|2wi6]], [[1yc1|1yc1]], [[2xhr|2xhr]], [[2xht|2xht]], [[1uyc|1uyc]], [[1uy7|1uy7]], [[1yet|1yet]], [[2jjc|2jjc]], [[2byh|2byh]], [[2wi5|2wi5]], [[2xjk|2xjk]], [[2xjj|2xjj]], [[2xjl|2xjl]]</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=2xjg FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2xjg OCA], [http://www.rcsb.org/pdb/explore.do?structureId=2xjg RCSB], [http://www.ebi.ac.uk/pdbsum/2xjg 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/xj/2xjg_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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Inhibitors of the molecular chaperone heat shock protein 90 (Hsp90) are currently generating significant interest in clinical development as potential treatments for cancer. In a preceding publication (DOI: 10.1021/jm100059d ) we describe Astex's approach to screening fragments against Hsp90 and the subsequent optimization of two hits into leads with inhibitory activities in the low nanomolar range. This paper describes the structure guided optimization of the 2,4-dihydroxybenzamide lead molecule 1 and details some of the drug discovery strategies employed in the identification of AT13387 (35), which has progressed through preclinical development and is currently being tested in man.
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{{STRUCTURE_2xjg| PDB=2xjg | SCENE= }}
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Discovery of (2,4-Dihydroxy-5-isopropylphenyl)-[5-(4-methylpiperazin-1-ylmethyl)-1,3-di hydroisoindol-2-yl]methanone (AT13387), a Novel Inhibitor of the Molecular Chaperone Hsp90 by Fragment Based Drug Design.,Woodhead AJ, Angove H, Carr MG, Chessari G, Congreve M, Coyle JE, Cosme J, Graham B, Day PJ, Downham R, Fazal L, Feltell R, Figueroa E, Frederickson M, Lewis J, McMenamin R, Murray CW, O'Brien MA, Parra L, Patel S, Phillips T, Rees DC, Rich S, Smith DM, Trewartha G, Vinkovic M, Williams B, Woolford AJ J Med Chem. 2010 Jul 28. PMID:20662534<ref>PMID:20662534</ref>
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===Structure of HSP90 with small molecule inhibitor bound===
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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</div>
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{{ABSTRACT_PUBMED_20662534}}
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==About this Structure==
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[[2xjg]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2XJG OCA].
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==See Also==
==See Also==
*[[Heat Shock Proteins|Heat Shock Proteins]]
*[[Heat Shock Proteins|Heat Shock Proteins]]
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== References ==
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==Reference==
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<references/>
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<ref group="xtra">PMID:020662534</ref><references group="xtra"/>
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__TOC__
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</StructureSection>
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
[[Category: Callaghan, O.]]
[[Category: Callaghan, O.]]

Revision as of 13:08, 22 October 2014

Structure of HSP90 with small molecule inhibitor bound

2xjg, resolution 2.25Å

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