8S7J

Coxsackievirus A9 bound with compound 20 (CL300)

これはPDB形式変換不可エントリーです。

8S7J の概要

• エントリーDOI: 10.2210/pdb8s7j/pdb
• EMDBエントリー: 19774
• 分子名称: Capsid protein VP1, Capsid protein VP2, Capsid protein VP3, ... (6 entities in total)
• 機能のキーワード: antiviral, capsid stabilizer, hydrophobic pocket, cryoem, virus
• 由来する生物種: Human coxsackievirus A9 (strain Griggs); 詳細
• タンパク質・核酸の鎖数: 4
• 化学式量合計: 96995.47

構造登録者

Plavec, Z.,Butcher, S.J.,Mitchell, C.,Buckner, C. (登録日: 2024-03-01, 公開日: 2024-10-02, 最終更新日: 2024-10-23)

主引用文献

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

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

実験手法

ELECTRON MICROSCOPY (2.26 Å)