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9FGN

Coxsackievirus A9 bound with compound 18 (CL304)

This is a non-PDB format compatible entry.
Summary for 9FGN
Entry DOI10.2210/pdb9fgn/pdb
Related8S7J
EMDB information50414
DescriptorCapsid protein VP1, Capsid protein VP2, Capsid protein VP3, ... (5 entities in total)
Functional Keywordsantiviral, capsid stabilizer, hydrophobic pocket, cryoem, virus
Biological sourceCoxsackievirus A9
More
Total number of polymer chains4
Total formula weight93392.41
Authors
Plavec, Z.,Butcher, S.J.,Mitchell, C.,Buckner, C. (deposition date: 2024-05-24, release date: 2024-10-02, Last modification date: 2024-10-23)
Primary citationTammaro, 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: 39292620
DOI: 10.1021/acs.jmedchem.4c00701
PDB entries with the same primary citation
Experimental method
ELECTRON MICROSCOPY (2.64 Å)
Structure validation

226707

數據於2024-10-30公開中

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