3tki

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[[Image:3tki.jpg|left|200px]]
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==Crystal structure of Chk1 in complex with inhibitor S25==
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<StructureSection load='3tki' size='340' side='right' caption='[[3tki]], [[Resolution|resolution]] 1.60&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[3tki]] 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=3TKI OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3TKI FirstGlance]. <br>
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</td></tr><tr><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=S25:N-(2-AMINOETHYL)-5-(2-{[4-(MORPHOLIN-4-YL)PYRIDIN-2-YL]AMINO}-1,3-THIAZOL-5-YL)PYRIDINE-3-CARBOXAMIDE'>S25</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene><br>
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<tr><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[3tkh|3tkh]]</td></tr>
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<tr><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">CHEK1, CHK1 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens])</td></tr>
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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=3tki FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3tki OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3tki RCSB], [http://www.ebi.ac.uk/pdbsum/3tki 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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Pyridyl aminothiazoles comprise a novel class of ATP-competitive Chk1 inhibitors with excellent inhibitory potential. Modification of the core with ethylenediamine amides provides compounds with low picomolar potency and very high residence times. Investigation of binding parameters of such compounds using X-ray crystallography and molecular dynamics simulations revealed multiple hydrogen bonds to the enzyme backbone as well as stabilization of the conserved water molecules network in the hydrophobic binding region.
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<!--
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Pyridyl aminothiazoles as potent inhibitors of Chk1 with slow dissociation rates.,Dudkin VY, Rickert K, Kreatsoulas C, Wang C, Arrington KL, Fraley ME, Hartman GD, Yan Y, Ikuta M, Stirdivant SM, Drakas RA, Walsh ES, Hamilton K, Buser CA, Lobell RB, Sepp-Lorenzino L Bioorg Med Chem Lett. 2012 Apr 1;22(7):2609-12. Epub 2012 Feb 9. PMID:22374217<ref>PMID:22374217</ref>
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The line below this paragraph, containing "STRUCTURE_3tki", creates the "Structure Box" on the page.
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You may change the PDB parameter (which sets the PDB file loaded into the applet)
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or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
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or leave the SCENE parameter empty for the default display.
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{{STRUCTURE_3tki| PDB=3tki | SCENE= }}
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===Crystal structure of Chk1 in complex with inhibitor S25===
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
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</div>
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==See Also==
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<!--
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*[[Serine/threonine protein kinase|Serine/threonine protein kinase]]
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The line below this paragraph, {{ABSTRACT_PUBMED_22374217}}, adds the Publication Abstract to the page
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== References ==
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(as it appears on PubMed at http://www.pubmed.gov), where 22374217 is the PubMed ID number.
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<references/>
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__TOC__
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{{ABSTRACT_PUBMED_22374217}}
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</StructureSection>
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==About this Structure==
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[[3tki]] 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=3TKI OCA].
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==Reference==
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<ref group="xtra">PMID:022374217</ref><references group="xtra"/>
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[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
[[Category: Non-specific serine/threonine protein kinase]]
[[Category: Non-specific serine/threonine protein kinase]]

Revision as of 06:33, 5 June 2014

Crystal structure of Chk1 in complex with inhibitor S25

3tki, resolution 1.60Å

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