4e28: Difference between revisions

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[[Image:4e28.png|left|200px]]
==Structure of human thymidylate synthase in inactive conformation with a novel non-peptidic inhibitor==
<StructureSection load='4e28' size='340' side='right' caption='[[4e28]], [[Resolution|resolution]] 2.30&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[4e28]] 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=4E28 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4E28 FirstGlance]. <br>
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=0MZ:2-{(2Z,5S)-4-HYDROXY-2-[(2E)-(2-HYDROXYBENZYLIDENE)HYDRAZINYLIDENE]-2,5-DIHYDRO-1,3-THIAZOL-5-YL}-N-[3-(TRIFLUOROMETHYL)PHENYL]ACETAMIDE'>0MZ</scene>, <scene name='pdbligand=9MZ:2-{(5S)-2-[(2E)-2-(2-HYDROXYBENZYLIDENE)HYDRAZINYL]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-5-YL}-N-[3-(TRIFLUOROMETHYL)PHENYL]ACETAMIDE'>9MZ</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
<tr id='NonStdRes'><td class="sblockLbl"><b>[[Non-Standard_Residue|NonStd Res:]]</b></td><td class="sblockDat"><scene name='pdbligand=CME:S,S-(2-HYDROXYETHYL)THIOCYSTEINE'>CME</scene></td></tr>
<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[3egy|3egy]], [[3ehi|3ehi]]</td></tr>
<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">TYMS, TS, OK/SW-cl.29 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens])</td></tr>
<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Thymidylate_synthase Thymidylate synthase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.1.1.45 2.1.1.45] </span></td></tr>
<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=4e28 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4e28 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4e28 RCSB], [http://www.ebi.ac.uk/pdbsum/4e28 PDBsum]</span></td></tr>
</table>
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
Human thymidylate synthase (hTS) was targeted through a virtual screening approach. The most optimal inhibitor identified, 2-{4-hydroxy-2-[(2-hydroxybenzylidene)hydrazono]-2,5-dihydrothiazol-5-yl}-N-(3-tr ifluoromethylphenyl)acetamide (5), showed a mixed-type inhibition pattern, with a K(i) of 1.3 muM and activity against ovarian cancer cell lines with the same potency as cisplatin. X-ray studies revealed that it binds the inactive enzyme conformation. This study is the first example of a nonpeptidic inhibitor that binds the inactive hTS and exhibits anticancer activity against ovarian cancer cells.


{{STRUCTURE_4e28|  PDB=4e28  |  SCENE=  }}
Inhibitor of Ovarian Cancer Cells Growth by Virtual Screening: A New Thiazole Derivative Targeting Human Thymidylate Synthase.,Carosati E, Tochowicz A, Marverti G, Guaitoli G, Benedetti P, Ferrari S, Stroud RM, Finer-Moore J, Luciani R, Farina D, Cruciani G, Costi MP J Med Chem. 2012 Nov 5. PMID:23075414<ref>PMID:23075414</ref>


===Structure of human thymidylate synthase in inactive conformation with a novel non-peptidic inhibitor===
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
</div>


{{ABSTRACT_PUBMED_23075414}}
==See Also==
 
*[[Thymidylate synthase|Thymidylate synthase]]
==About this Structure==
== References ==
[[4e28]] 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=4E28 OCA].
<references/>
__TOC__
</StructureSection>
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
[[Category: Thymidylate synthase]]
[[Category: Thymidylate synthase]]
[[Category: Costi, M P.]]
[[Category: Costi, M P]]
[[Category: Finer-Moore, J.]]
[[Category: Finer-Moore, J]]
[[Category: Stroud, R M.]]
[[Category: Stroud, R M]]
[[Category: Tochowicz, A.]]
[[Category: Tochowicz, A]]
[[Category: Hts-inhibitor complex]]
[[Category: Hts-inhibitor complex]]
[[Category: Transferase-transferase inhibitor complex]]
[[Category: Transferase-transferase inhibitor complex]]
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