EK1 with dual Q1004E/N1006I mutation: a promising fusion inhibitor for the HR1 domain of SARS-CoV-2 - 08/04/22
Doi : 10.1016/j.jinf.2021.12.022
Fangfang Yan a, Feng Gao a, b, c, ⁎ 
a Department of Physics, School of Science, Tianjin University, Tianjin 300072, China
b Frontiers Science Center for Synthetic Biology and Key Laboratory of Systems Bioengineering (Ministry of Education), Tianjin University, Tianjin 300072, China
c SynBio Research Platform, Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), Tianjin 300072, China
⁎Corresponding author at: Department of Physics, School of Science, Tianjin University, Tianjin, China.Department of Physics, School of ScienceTianjin UniversityTianjinChina
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Highlights |
• | Multi-mutation study of the fusion inhibitor EK1 has been achieved by MD simulation and binding affinity calculation. |
• | Among these investigated mutations, the mutant EK1 with Q1004E/N1006I showed the strongest binding ability to HR1. |
• | The main contributors of WT/mutant EK1s binding to HR1 have been identified, i.e. residues L1002, I1005, V1007, F1009, L1010, L1012, L1019, I1023, L1026, Y1030, I1031 and L1033. |
© 2021
Publié par Elsevier Masson SAS.
Vol 84 - N° 4
P. 579-613 - avril 2022 Retour au numéro
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