Computational Estimation of Residues Involving Resistance to the SARS-CoV-2 Main Protease Inhibitor Ensitrelvir Based on Virtual Alanine Scan of the Active Site
Author:
Affiliation:
1. Faculty of Pharmacy, Meijo University
2. Graduate School of Information Sciences, Hiroshima City University
3. Faculty of Pharmaceutical Sciences, Shonan University of Medical Sciences
4. Institute for Protein Research, Osaka University
Publisher
Pharmaceutical Society of Japan
Link
https://www.jstage.jst.go.jp/article/bpb/47/5/47_b24-00031/_pdf
Reference45 articles.
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2. 2) O’Leary VB, Dolly OJ, Höschl C, Černa M, Ovsepian SV. Unpacking pandora from its box: deciphering the molecular basis of the SARS-CoV-2 coronavirus. Int. J. Mol. Sci., 22, 386 (2020).
3. 3) Lee J, Worrall LJ, Vuckovic M, Rosell FI, Gentile F, Ton AT, Caveney NA, Ban F, Cherkasov A, Paetzel M, Strynadka NCJ. Crystallographic structure of wild-type SARS-CoV-2 main protease acyl-enzyme intermediate with physiological C-terminal autoprocessing site. Nat. Commun., 11, 5877 (2020).
4. 4) Muramatsu T, Takemoto C, Kim YT, Wang H, Nishii W, Terada T, Shirouzu M, Yokoyama S. SARS-CoV 3CL protease cleaves its C-terminal autoprocessing site by novel subsite cooperativity. Proc. Natl. Acad. Sci. U.S.A., 113, 12997–13002 (2016).
5. 5) Hsu MF, Kuo CJ, Chang KT, Chang HC, Chou CC, Ko TP, Shr HL, Chang GG, Wang AH, Liang PH. Mechanism of the maturation process of SARS-CoV 3CL protease. J. Biol. Chem., 280, 31257–31266 (2005).
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