4e28

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== Structural highlights ==
== Structural highlights ==
<table><tr><td colspan='2'>[[4e28]] is a 1 chain structure with sequence from [https://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 [https://proteopedia.org/fgij/fg.htm?mol=4E28 FirstGlance]. <br>
<table><tr><td colspan='2'>[[4e28]] is a 1 chain structure with sequence from [https://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 [https://proteopedia.org/fgij/fg.htm?mol=4E28 FirstGlance]. <br>
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</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><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=CME:S,S-(2-HYDROXYETHYL)THIOCYSTEINE'>CME</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
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</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.302&#8491;</td></tr>
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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><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=CME:S,S-(2-HYDROXYETHYL)THIOCYSTEINE'>CME</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=4e28 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4e28 OCA], [https://pdbe.org/4e28 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4e28 RCSB], [https://www.ebi.ac.uk/pdbsum/4e28 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4e28 ProSAT]</span></td></tr>
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=4e28 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4e28 OCA], [https://pdbe.org/4e28 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4e28 RCSB], [https://www.ebi.ac.uk/pdbsum/4e28 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4e28 ProSAT]</span></td></tr>
</table>
</table>
== Function ==
== Function ==
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[[https://www.uniprot.org/uniprot/TYSY_HUMAN TYSY_HUMAN]] Contributes to the de novo mitochondrial thymidylate biosynthesis pathway.<ref>PMID:21876188</ref>
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[https://www.uniprot.org/uniprot/TYSY_HUMAN TYSY_HUMAN] Contributes to the de novo mitochondrial thymidylate biosynthesis pathway.<ref>PMID:21876188</ref>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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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.
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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>
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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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<div class="pdbe-citations 4e28" style="background-color:#fffaf0;"></div>
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==See Also==
==See Also==

Revision as of 14:50, 14 March 2024

Structure of human thymidylate synthase in inactive conformation with a novel non-peptidic inhibitor

PDB ID 4e28

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