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4o7u

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==Etherocomplex of Enteroccocus faecalis thymidylate synthase with 5-hydroxymethilene-6-hydrofolic acid and the phtalimidic inhibitor SS7==
==Etherocomplex of Enteroccocus faecalis thymidylate synthase with 5-hydroxymethilene-6-hydrofolic acid and the phtalimidic inhibitor SS7==
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<StructureSection load='4o7u' size='340' side='right' caption='[[4o7u]], [[Resolution|resolution]] 2.40&Aring;' scene=''>
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<StructureSection load='4o7u' size='340' side='right'caption='[[4o7u]], [[Resolution|resolution]] 2.40&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[4o7u]] is a 4 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4O7U OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4O7U FirstGlance]. <br>
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<table><tr><td colspan='2'>[[4o7u]] is a 4 chain structure with sequence from [https://en.wikipedia.org/wiki/Enterococcus_faecalis_V583 Enterococcus faecalis V583]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4O7U OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4O7U 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=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=SS7:4-{[(2S)-2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)PROPYL]OXY}-3,5-DIMETHYLPHENYL+ACETATE'>SS7</scene>, <scene name='pdbligand=THF:5-HYDROXYMETHYLENE-6-HYDROFOLIC+ACID'>THF</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]] 2.4&#8491;</td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[3uwl|3uwl]]</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=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=SS7:4-{[(2S)-2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)PROPYL]OXY}-3,5-DIMETHYLPHENYL+ACETATE'>SS7</scene>, <scene name='pdbligand=THF:5-HYDROXYMETHYLENE-6-HYDROFOLIC+ACID'>THF</scene></td></tr>
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<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>
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=4o7u FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4o7u OCA], [https://pdbe.org/4o7u PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4o7u RCSB], [https://www.ebi.ac.uk/pdbsum/4o7u PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4o7u ProSAT]</span></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=4o7u FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4o7u OCA], [http://pdbe.org/4o7u PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4o7u RCSB], [http://www.ebi.ac.uk/pdbsum/4o7u PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4o7u ProSAT]</span></td></tr>
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</table>
</table>
== Function ==
== Function ==
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[[http://www.uniprot.org/uniprot/TYSY_ENTFA TYSY_ENTFA]] Provides the sole de novo source of dTMP for DNA biosynthesis.[HAMAP-Rule:MF_00008]
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[https://www.uniprot.org/uniprot/TYSY_ENTFA TYSY_ENTFA] Provides the sole de novo source of dTMP for DNA biosynthesis.[HAMAP-Rule:MF_00008]
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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Infections caused by Enterococcus faecalis (Ef) represent nowadays a relevant health problem. We selected Thymidylate synthase (TS) from this organism as a potential specific target for antibacterial therapy. We have previously demonstrated that species-specific inhibition of the protein can be achieved despite the relatively high structural similarity among bacterial TSs and human TS. We had previously obtained the EfTS crystal structure of the protein in complex with the metabolite 5-formyl-tetrahydrofolate (5-FTHF) suggesting the protein role as metabolite reservoir; however, protein-inhibitors complexes were still missing. In the present work we identified some inhibitors bearing the phthalimidic core from our in-house library and we performed crystallographic screening towards EfTS. We obtained two X-ray crystallographic structures: the first with a weak phthalimidic inhibitor bound in one subunit and 5-hydroxymethylene-6-hydrofolic acid (5-HMHF) in the other subunit; a second X-ray structure complex with methotrexate. The structural information achieved confirm the role of EfTS as an enzyme involved in the folate pool system and provide a structural basis for structure-based drug design.
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X-ray crystal structures of Enterococcus faecalis thymidylate synthase with folate binding site inhibitors.,Catalano A, Luciani R, Carocci A, Cortesi D, Pozzi C, Borsari C, Ferrari S, Mangani S Eur J Med Chem. 2016 Nov 10;123:649-64. doi: 10.1016/j.ejmech.2016.07.066. Epub, 2016 Jul 29. PMID:27517810<ref>PMID:27517810</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 4o7u" style="background-color:#fffaf0;"></div>
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==See Also==
==See Also==
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*[[Thymidylate synthase|Thymidylate synthase]]
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*[[Thymidylate synthase 3D structures|Thymidylate synthase 3D structures]]
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== References ==
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<references/>
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__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: Thymidylate synthase]]
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[[Category: Enterococcus faecalis V583]]
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[[Category: Mangani, S]]
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[[Category: Large Structures]]
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[[Category: Pozzi, C]]
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[[Category: Mangani S]]
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[[Category: Folate binding]]
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[[Category: Pozzi C]]
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[[Category: Transferase]]
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[[Category: Transferase-transferase inhibitor complex]]
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Current revision

Etherocomplex of Enteroccocus faecalis thymidylate synthase with 5-hydroxymethilene-6-hydrofolic acid and the phtalimidic inhibitor SS7

PDB ID 4o7u

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