View source for 9rqk


==COXSACKIE B3 2C PROTEIN IN COMPLEX WITH COMPOUND 53==
<StructureSection load='9rqk' size='340' side='right'caption='[[9rqk]], [[Resolution|resolution]] 1.72&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[9rqk]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Coxsackievirus_B3 Coxsackievirus B3]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=9RQK OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=9RQK FirstGlance]. <br>
</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.722&#8491;</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=A1JIE:(3~{S})-3-(4-iodanylphenoxy)-~{N}-methyl-3-phenyl-propan-1-amine'>A1JIE</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</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=9rqk FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=9rqk OCA], [https://pdbe.org/9rqk PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=9rqk RCSB], [https://www.ebi.ac.uk/pdbsum/9rqk PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=9rqk ProSAT]</span></td></tr>
</table>
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
There are currently no antiviral drugs available to treat or prevent life-threatening human non-poliovirus enterovirus infections, such as those caused by CV-B3, EV-A71 or EV-D68. Our aim is to develop novel inhibitors that target the non-structural ATPase/Helicase 2C protein, which is involved in the RNA replication process that is essential for enterovirus replication, among other functions. In this study, we describe the optimization of (S)-fluoxetine, a promising hit identified through drug repurposing that binds to an allosteric site on the CV-B3 2C ATPase domain. Our optimization process was guided by rational design, X-ray crystallographic structures, computational docking, and validation by enzyme and cell-based assays, leading to several new inhibitors, among which compound 53 (CV-B3 EC(50)â¯=â¯0.5â¯muM and EV-D68 EC(50)â¯=â¯0.4â¯muM), a novel anti-enterovirus with higher selectivity indexes than (S)-fluoxetine.

New fluoxetine analogues as anti-enterovirus agents targeting 2C protein.,Khemiri S, Faucher MO, Bourg S, Attoumani-Madi S, Yaacoub C, Touret F, Farag M, Vitorino MF, Bonnet P, Vanelle P, Aci-Seche S, Coutard B, Barral K Eur J Med Chem. 2026 Mar 15;306:118621. doi: 10.1016/j.ejmech.2026.118621. Epub , 2026 Jan 28. PMID:41621223<ref>PMID:41621223</ref>

From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
</div>
<div class="pdbe-citations 9rqk" style="background-color:#fffaf0;"></div>
== References ==
<references/>
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</StructureSection>
[[Category: Coxsackievirus B3]]
[[Category: Large Structures]]
[[Category: Attoumani Madi S]]
[[Category: Barral K]]
[[Category: Coutard B]]