2r0u

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[[Image:2r0u.png|left|200px]]
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==Crystal Structure of Chek1 in Complex with Inhibitor 54==
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<StructureSection load='2r0u' size='340' side='right' caption='[[2r0u]], [[Resolution|resolution]] 1.90&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[2r0u]] 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=2R0U OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2R0U FirstGlance]. <br>
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</td></tr><tr><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=M54:6-(3-AMINOPROPYL)-4-(3-HYDROXYPHENYL)-9-(1H-PYRAZOL-4-YL)BENZO[H]ISOQUINOLIN-1(2H)-ONE'>M54</scene><br>
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<tr><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Non-specific_serine/threonine_protein_kinase Non-specific serine/threonine protein kinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.11.1 2.7.11.1] </span></td></tr>
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<tr><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2r0u FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2r0u OCA], [http://www.rcsb.org/pdb/explore.do?structureId=2r0u RCSB], [http://www.ebi.ac.uk/pdbsum/2r0u 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/r0/2r0u_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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From HTS lead 1, a novel benzoisoquinolinone class of ATP-competitive Chk1 inhibitors was devised and synthesized via a photochemical route. Using X-ray crystallography as a guide, potency was rapidly enhanced through the installation of a tethered basic amine designed to interact with an acidic residue (Glu91) in the enzyme pocket. Further SAR was explored at the solvent front and near to the H1 pocket and resulted in the discovery of low MW, sub-nanomolar inhibitors of Chk1.
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{{STRUCTURE_2r0u| PDB=2r0u | SCENE= }}
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Synthesis and evaluation of substituted benzoisoquinolinones as potent inhibitors of Chk1 kinase.,Garbaccio RM, Huang S, Tasber ES, Fraley ME, Yan Y, Munshi S, Ikuta M, Kuo L, Kreatsoulas C, Stirdivant S, Drakas B, Rickert K, Walsh ES, Hamilton KA, Buser CA, Hardwick J, Mao X, Beck SC, Abrams MT, Tao W, Lobell R, Sepp-Lorenzino L, Hartman GD Bioorg Med Chem Lett. 2007 Nov 15;17(22):6280-5. Epub 2007 Sep 7. PMID:17900896<ref>PMID:17900896</ref>
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===Crystal Structure of Chek1 in Complex with Inhibitor 54===
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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_17900896}}
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==About this Structure==
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[[2r0u]] 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=2R0U OCA].
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==See Also==
==See Also==
*[[Serine/threonine protein kinase|Serine/threonine protein kinase]]
*[[Serine/threonine protein kinase|Serine/threonine protein kinase]]
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== References ==
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==Reference==
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<references/>
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<ref group="xtra">PMID:017900896</ref><references group="xtra"/>
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__TOC__
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</StructureSection>
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
[[Category: Non-specific serine/threonine protein kinase]]
[[Category: Non-specific serine/threonine protein kinase]]

Revision as of 09:50, 29 September 2014

Crystal Structure of Chek1 in Complex with Inhibitor 54

2r0u, resolution 1.90Å

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