4jft

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{{STRUCTURE_4jft| PDB=4jft | SCENE= }}
 
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===Crystal structure of a bacterial fucosidase with iminosugar inhibitor N-desmethyl-4-epi-(+)-Codonopsinine===
 
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{{ABSTRACT_PUBMED_23740878}}
 
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==About this Structure==
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==Crystal structure of a bacterial fucosidase with iminosugar inhibitor N-desmethyl-4-epi-(+)-Codonopsinine==
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[[4jft]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Bacteroides_thetaiotaomicron_vpi-5482 Bacteroides thetaiotaomicron vpi-5482]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4JFT OCA].
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<StructureSection load='4jft' size='340' side='right'caption='[[4jft]], [[Resolution|resolution]] 2.10&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[4jft]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Bacteroides_thetaiotaomicron_VPI-5482 Bacteroides thetaiotaomicron VPI-5482]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4JFT OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4JFT FirstGlance]. <br>
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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]] 2.1&#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=1KN:(2S,3S,4R,5S)-2-(4-METHOXYPHENYL)-5-METHYLPYRROLIDINE-3,4-DIOL'>1KN</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=IMD:IMIDAZOLE'>IMD</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></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=4jft FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4jft OCA], [https://pdbe.org/4jft PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4jft RCSB], [https://www.ebi.ac.uk/pdbsum/4jft PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4jft ProSAT]</span></td></tr>
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</table>
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== Function ==
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[https://www.uniprot.org/uniprot/Q8A3I4_BACTN Q8A3I4_BACTN]
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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Enhanced metabolism of fucose through fucosidase overexpression is a signature of some cancer types, thus suggesting that fucosidase-targetted ligands could play the role of drug-delivery vectors. Herein, we describe the synthesis of a new series of pyrrolidine-ferrocene conjugates, consisting of a L-fuco-configured dihydroxypyrrolidine as the fucosidase ligand armed with a cytotoxic ferrocenylamine moeity. Three-dimensional structures of several of these fucosidase inhibitors reveal transition-state-mimicking (3)E conformations. Elaboration with the ferrocenyl moiety results in sub-micromolar inhibitors of both bovine and bacterial fucosidases, with the 3D structure of the latter revealing electron density indicative of highly mobile alkylferrocene compounds. The best compounds show a strong antiproliferative effect, with up to 100% inhibition of the proliferation of MDA-MB-231 cancer cells at 50 muM.
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==Reference==
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alpha-L-fucosidase inhibition by pyrrolidine-ferrocene hybrids: rationalization of ligand-binding properties by structural studies.,Hottin A, Wright DW, Steenackers A, Delannoy P, Dubar F, Biot C, Davies GJ, Behr JB Chemistry. 2013 Jul 15;19(29):9526-33. doi: 10.1002/chem.201301001. Epub 2013 Jun, 5. PMID:23740878<ref>PMID:23740878</ref>
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<ref group="xtra">PMID:023740878</ref><references group="xtra"/><references/>
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[[Category: Bacteroides thetaiotaomicron vpi-5482]]
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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[[Category: Davies, G J.]]
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</div>
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[[Category: Wright, D W.]]
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<div class="pdbe-citations 4jft" style="background-color:#fffaf0;"></div>
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[[Category: Alpha-l-fucosidase]]
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== References ==
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[[Category: Hydrolase-hydrolase inhibitor complex]]
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<references/>
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__TOC__
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</StructureSection>
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[[Category: Bacteroides thetaiotaomicron VPI-5482]]
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[[Category: Large Structures]]
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[[Category: Davies GJ]]
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[[Category: Wright DW]]

Current revision

Crystal structure of a bacterial fucosidase with iminosugar inhibitor N-desmethyl-4-epi-(+)-Codonopsinine

PDB ID 4jft

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