9f8r

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Current revision (11:23, 16 April 2025) (edit) (undo)
 
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'''Unreleased structure'''
 
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The entry 9f8r is ON HOLD until Paper Publication
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==Crystal Structure of PhzA/B from Burkholderia cepacia R18194 in complex with (4-Chlorophenyl)[2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl]methanone==
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<StructureSection load='9f8r' size='340' side='right'caption='[[9f8r]], [[Resolution|resolution]] 1.58&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[9f8r]] is a 4 chain structure with sequence from [https://en.wikipedia.org/wiki/Burkholderia_lata Burkholderia lata]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=9F8R OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=9F8R 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]] 1.58&#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=A1IAN:(4-chlorophenyl)-[2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone'>A1IAN</scene>, <scene name='pdbligand=ACT:ACETATE+ION'>ACT</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=MES:2-(N-MORPHOLINO)-ETHANESULFONIC+ACID'>MES</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=9f8r FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=9f8r OCA], [https://pdbe.org/9f8r PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=9f8r RCSB], [https://www.ebi.ac.uk/pdbsum/9f8r PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=9f8r ProSAT]</span></td></tr>
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</table>
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== Function ==
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[https://www.uniprot.org/uniprot/Q396C9_BURL3 Q396C9_BURL3]
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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The human pathogen Pseudomonas aeruginosa is particularly notorious for its multiple resistance mechanisms. A new concept for anti-infectives is the "pathoblocker" approach, which targets virulence factors to disarm rather than kill pathogens and thus attenuates the development of resistance. Based on the estrogen receptor modulator raloxifene, which had previously been identified as a potential biosynthesis inhibitor of the virulence factor pyocyanin via in silico screening, analogues have been developed as pathoblockers against P. aeruginosa. These compounds reduce the production of pyocyanin by binding to the phenazine biosynthesis enzyme PhzB. Structure-activity relationships (SAR) were explored using nano differential scanning fluorimetry, isothermal titration calorimetry, and 12 X-ray cocrystal structures. Compared to raloxifene, congener 20c shows a 60-fold lower affinity for the human estrogen receptor with a 15-fold increase in pyocyanin inhibitory activity. The comprehensive structural information gathered in this study paves the way for the development of improved pathoblockers with increased potency and selectivity.
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Authors:
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From Bones to Bugs: Structure-Based Development of Raloxifene-Derived Pathoblockers That Inhibit Pyocyanin Production in Pseudomonas aeruginosa.,Thiemann M, Zimmermann M, Diederich C, Zhan H, Lebedev M, Pletz J, Baumgarten J, Handke M, Musken M, Breinbauer R, Krasteva-Christ G, Zanin E, Empting M, Schiedel M, Kunick C, Blankenfeldt W J Med Chem. 2025 Apr 10;68(7):7390-7420. doi: 10.1021/acs.jmedchem.4c03065. Epub , 2025 Mar 29. PMID:40156840<ref>PMID:40156840</ref>
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Description:
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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: Unreleased Structures]]
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</div>
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<div class="pdbe-citations 9f8r" style="background-color:#fffaf0;"></div>
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== References ==
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<references/>
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__TOC__
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</StructureSection>
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[[Category: Burkholderia lata]]
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[[Category: Large Structures]]
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[[Category: Blankenfeldt W]]
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[[Category: Kunick C]]
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[[Category: Thiemann M]]
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[[Category: Zimmermann M]]

Current revision

Crystal Structure of PhzA/B from Burkholderia cepacia R18194 in complex with (4-Chlorophenyl)[2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl]methanone

PDB ID 9f8r

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