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

Rodrigues, João P G L M ; Barrera-Vilarmau, Susana ; M C Teixeira, João ; Sorokina, Marija ; Seckel, Elizabeth ; Kastritis, Panagiotis L ; Levitt, Michael Deane, Charlotte M.

PLoS computational biology, 2020-12, Vol.16 (12), p.e1008449-e1008449 [Periódico revisado por pares]

United States: Public Library of Science

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Insights on cross-species transmission of SARS-CoV-2 from structural modeling
Autor: Rodrigues, João P G L M ; Barrera-Vilarmau, Susana ; M C Teixeira, João ; Sorokina, Marija ; Seckel, Elizabeth ; Kastritis, Panagiotis L ; Levitt, Michael
Deane, Charlotte M.
Assuntos: Angiotensin-Converting Enzyme 2 - chemistry ; Angiotensin-Converting Enzyme 2 - genetics ; Angiotensin-Converting Enzyme 2 - metabolism ; Animals ; Binding Sites - genetics ; Biology and life sciences ; Computational Biology ; Conserved Sequence - genetics ; COVID-19 - genetics ; COVID-19 - transmission ; COVID-19 - veterinary ; COVID-19 - virology ; Genetic Predisposition to Disease ; Host-Pathogen Interactions - genetics ; Humans ; Medicine and health sciences ; Molecular Dynamics Simulation ; Mutation - genetics ; Physical Sciences ; SARS-CoV-2 - chemistry ; SARS-CoV-2 - metabolism ; SARS-CoV-2 - pathogenicity ; Spike Glycoprotein, Coronavirus - chemistry ; Spike Glycoprotein, Coronavirus - metabolism ; Viral Zoonoses
É parte de: PLoS computational biology, 2020-12, Vol.16 (12), p.e1008449-e1008449
Notas: ObjectType-Article-1
SourceType-Scholarly Journals-1
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The authors have declared that no competing interests exist.
Descrição: Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is responsible for the ongoing global pandemic that has infected more than 31 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 and confirmed cases of cross-species transmission, the question of the extent to which this transmission is possible emerges, as well as what molecular features distinguish susceptible from non-susceptible animal species. 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 allow us to 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.
Editor: United States: Public Library of Science
Idioma: Inglês

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

Rodrigues, João P G L M ; Barrera-Vilarmau, Susana ; M C Teixeira, João ; Sorokina, Marija ; Seckel, Elizabeth ; Kastritis, Panagiotis L ; Levitt, Michael Deane, Charlotte M.

United States: Public Library of Science

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