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Insights on cross-species transmission of SARS-CoV-2 from structural modeling

AuthorsRodrigues, João P. G. L. M.; Barrera-Vilarmau, Susana ; Teixeira, João M. C.; Seckel, Elizabeth; Kastritis, Panagiotis L.; Levitt, Michael
Issue Date5-Jun-2020
AbstractSevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is responsible for the ongoing global pandemic that has infected more than 6 million people in more than 180 countries worldwide. Like other coronaviruses, SARS-CoV-2 is thought to have been transmitted to humans from wild animals. Given the scale and widespread geographical distribution of the current pandemic, the question emerges whether human-to-animal transmission is possible and if so, which animal species are most at risk. Here, we investigated the structural properties of several ACE2 orthologs bound to the SARS-CoV-2 spike protein. We found that species known not to be susceptible to SARS-CoV-2 infection have non-conservative mutations in several ACE2 amino acid residues that disrupt key polar and charged contacts with the viral spike protein. Our models also predict affinity-enhancing mutations that could be used to design ACE2 variants for therapeutic purposes. Finally, our study provides a blueprint for modeling viral-host protein interactions and highlights several important considerations when designing these computational studies and analyzing their results.
Publisher version (URL)https://doi.org/10.1101/2020.06.05.136861
Appears in Collections:(IQAC) Artículos
(VICYT) Colección Especial COVID-19
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