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4jfs

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{{STRUCTURE_4jfs| PDB=4jfs | SCENE= }}
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==Crystal structure of a bacterial fucosidase with iminosugar inhibitor 4-epi-(+)-Codonopsinine==
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===Crystal structure of a bacterial fucosidase with iminosugar inhibitor 4-epi-(+)-Codonopsinine===
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<StructureSection load='4jfs' size='340' side='right' caption='[[4jfs]], [[Resolution|resolution]] 2.00&Aring;' scene=''>
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{{ABSTRACT_PUBMED_23740878}}
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== Structural highlights ==
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<table><tr><td colspan='2'>[[4jfs]] 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=4JFS OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4JFS 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=16Z:(2S,3S,4R,5S)-2-(4-METHOXYPHENYL)-1,5-DIMETHYLPYRROLIDINE-3,4-DIOL'>16Z</scene>, <scene name='pdbligand=EPE:4-(2-HYDROXYETHYL)-1-PIPERAZINE+ETHANESULFONIC+ACID'>EPE</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='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[2wvv|2wvv]], [[4j27|4j27]], [[4j28|4j28]], [[4jft|4jft]], [[4jfu|4jfu]], [[4jfv|4jfv]], [[4jfw|4jfw]]</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=4jfs FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4jfs OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4jfs RCSB], [http://www.ebi.ac.uk/pdbsum/4jfs 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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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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==About this Structure==
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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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[[4jfs]] 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=4JFS OCA].
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==Reference==
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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<ref group="xtra">PMID:023740878</ref><references group="xtra"/><references/>
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</div>
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== References ==
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<references/>
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__TOC__
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</StructureSection>
[[Category: Bacteroides thetaiotaomicron vpi-5482]]
[[Category: Bacteroides thetaiotaomicron vpi-5482]]
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[[Category: Davies, G J.]]
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[[Category: Davies, G J]]
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[[Category: Wright, D W.]]
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[[Category: Wright, D W]]
[[Category: Alpha-l-fucosidase]]
[[Category: Alpha-l-fucosidase]]
[[Category: Hydrolase-hydrolase inhibitor complex]]
[[Category: Hydrolase-hydrolase inhibitor complex]]

Revision as of 14:24, 4 January 2015

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

4jfs, resolution 2.00Å

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