Summary for 9FA9
| Entry DOI | 10.2210/pdb9fa9/pdb |
| EMDB information | 50269 |
| Descriptor | Capsid protein VP1, Capsid protein VP2, Capsid protein VP3, ... (5 entities in total) |
| Functional Keywords | antiviral, capsid stabilizer, hydrophobic pocket, cryoem, virus |
| Biological source | Human coxsackievirus A9 (strain Griggs) More |
| Total number of polymer chains | 4 |
| Total formula weight | 94940.04 |
| Authors | Plavec, Z.,Butcher, S.J.,Mitchell, C.,Buckner, C. (deposition date: 2024-05-10, release date: 2024-10-02, Last modification date: 2024-10-23) |
| Primary citation | Tammaro, C.,Plavec, Z.,Myllymaki, L.,Mitchell, C.,Consalvi, S.,Biava, M.,Ciogli, A.,Domanska, A.,Leppilampi, V.,Buckner, C.,Manetto, S.,Scio, P.,Coluccia, A.,Laajala, M.,Dondio, G.M.,Bigogno, C.,Marjomaki, V.,Butcher, S.J.,Poce, G. SAR Analysis of Novel Coxsackie virus A9 Capsid Binders. J.Med.Chem., 67:17144-17161, 2024 Cited by PubMed Abstract: Enterovirus infections are common in humans, yet there are no approved antiviral treatments. In this study we concentrated on inhibition of one of the (EV-B), namely Coxsackievirus A9 (CVA9), using a combination of medicinal chemistry, virus inhibition assays, structure determination from cryogenic electron microscopy and molecular modeling, to determine the structure activity relationships for a promising class of novel -phenylbenzylamines. Of the new 29 compounds synthesized, 10 had half maximal effective concentration (EC) values between 0.64-10.46 μM, and of these, 7 had 50% cytotoxicity concentration (CC) values higher than 200 μM. In addition, this new series of compounds showed promising physicochemical properties and act through capsid stabilization, preventing capsid expansion and subsequent release of the genome. PubMed: 39292620DOI: 10.1021/acs.jmedchem.4c00701 PDB entries with the same primary citation |
| Experimental method | ELECTRON MICROSCOPY (2.75 Å) |
Structure validation
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