CovidStanfordV1, Main, Exploration, bibRecord, 000497

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

Identifieur interne : 000497 ( Main/Exploration ); précédent : 000496; suivant : 000498

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

Auteurs : João P G L M. Rodrigues [États-Unis] ; Susana Barrera-Vilarmau [Espagne] ; João M C Teixeira [Canada] ; Marija Sorokina [Allemagne] ; Elizabeth Seckel [États-Unis] ; Panagiotis L. Kastritis [Allemagne] ; Michael Levitt [États-Unis]

Source :

PLoS computational biology [ 1553-7358 ] ; 2020.

RBID : pubmed:33270653

Descripteurs français

KwdFr :
- Animaux (MeSH), Biologie informatique (MeSH), Glycoprotéine de spicule des coronavirus (composition chimique), Glycoprotéine de spicule des coronavirus (métabolisme), Humains (MeSH), Interactions hôte-pathogène (génétique), Mutation (génétique), Prédisposition génétique à une maladie (MeSH), Simulation de dynamique moléculaire (MeSH), Sites de fixation (génétique), Séquence conservée (génétique).
MESH :
- composition chimique : Glycoprotéine de spicule des coronavirus.
- génétique : Interactions hôte-pathogène, Mutation, Sites de fixation, Séquence conservée.
- métabolisme : Glycoprotéine de spicule des coronavirus.
- Animaux, Biologie informatique, Humains, Prédisposition génétique à une maladie, Simulation de dynamique moléculaire.

English descriptors

KwdEn :
- Angiotensin-Converting Enzyme 2 (chemistry), Angiotensin-Converting Enzyme 2 (genetics), Angiotensin-Converting Enzyme 2 (metabolism), Animals (MeSH), Binding Sites (genetics), COVID-19 (genetics), COVID-19 (transmission), COVID-19 (veterinary), COVID-19 (virology), Computational Biology (MeSH), Conserved Sequence (genetics), Genetic Predisposition to Disease (MeSH), Host-Pathogen Interactions (genetics), Humans (MeSH), Molecular Dynamics Simulation (MeSH), Mutation (genetics), SARS-CoV-2 (chemistry), SARS-CoV-2 (metabolism), SARS-CoV-2 (pathogenicity), Spike Glycoprotein, Coronavirus (chemistry), Spike Glycoprotein, Coronavirus (metabolism), Viral Zoonoses (MeSH).
MESH :
- chemical , chemistry : Angiotensin-Converting Enzyme 2, Spike Glycoprotein, Coronavirus.
- chemical , genetics : Angiotensin-Converting Enzyme 2.
- chemical , metabolism : Angiotensin-Converting Enzyme 2, Spike Glycoprotein, Coronavirus.
- chemistry : SARS-CoV-2.
- genetics : Binding Sites, COVID-19, Conserved Sequence, Host-Pathogen Interactions, Mutation.
- metabolism : SARS-CoV-2.
- pathogenicity : SARS-CoV-2.
- transmission : COVID-19.
- veterinary : COVID-19.
- virology : COVID-19.
- Animals, Computational Biology, Genetic Predisposition to Disease, Humans, Molecular Dynamics Simulation, Viral Zoonoses.

Abstract

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.

DOI: 10.1371/journal.pcbi.1008449
PubMed: 33270653
PubMed Central: PMC7714162

Affiliations:

Links toward previous steps (curation, corpus...)

to stream Main, to step Corpus: 000131
to stream Main, to step Curation: 000131

Le document en format XML

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<term>Angiotensin-Converting Enzyme 2 (genetics)</term>
<term>Angiotensin-Converting Enzyme 2 (metabolism)</term>
<term>Animals (MeSH)</term>
<term>Binding Sites (genetics)</term>
<term>COVID-19 (genetics)</term>
<term>COVID-19 (transmission)</term>
<term>COVID-19 (veterinary)</term>
<term>COVID-19 (virology)</term>
<term>Computational Biology (MeSH)</term>
<term>Conserved Sequence (genetics)</term>
<term>Genetic Predisposition to Disease (MeSH)</term>
<term>Host-Pathogen Interactions (genetics)</term>
<term>Humans (MeSH)</term>
<term>Molecular Dynamics Simulation (MeSH)</term>
<term>Mutation (genetics)</term>
<term>SARS-CoV-2 (chemistry)</term>
<term>SARS-CoV-2 (metabolism)</term>
<term>SARS-CoV-2 (pathogenicity)</term>
<term>Spike Glycoprotein, Coronavirus (chemistry)</term>
<term>Spike Glycoprotein, Coronavirus (metabolism)</term>
<term>Viral Zoonoses (MeSH)</term>
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<term>Biologie informatique (MeSH)</term>
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<term>COVID-19</term>
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<front><div type="abstract" xml:lang="en">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.</div>
</front>
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<Abstract><AbstractText>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.</AbstractText>
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<AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Rodrigues</LastName>
<ForeName>João P G L M</ForeName>
<Initials>JPGLM</Initials>
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<AffiliationInfo><Affiliation>Department of Structural Biology, Stanford University School of Medicine, Stanford, California, United States of America.</Affiliation>
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<ForeName>Susana</ForeName>
<Initials>S</Initials>
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<AffiliationInfo><Affiliation>Institute of Advanced Chemistry of Catalonia (IQAC), CSIC, Barcelona, Spain.</Affiliation>
</AffiliationInfo>
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<Author ValidYN="Y"><LastName>M C Teixeira</LastName>
<ForeName>João</ForeName>
<Initials>J</Initials>
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<AffiliationInfo><Affiliation>Program in Molecular Medicine, The Hospital for Sick Children, Toronto, Ontario, Canada.</Affiliation>
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<Initials>M</Initials>
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<AffiliationInfo><Affiliation>ZIK HALOMEM & Institute of Biochemistry and Biotechnology, Martin Luther University Halle-Wittenberg, Biozentrum, Halle (Saale), Germany.</Affiliation>
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<ForeName>Panagiotis L</ForeName>
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<AffiliationInfo><Affiliation>ZIK HALOMEM & Institute of Biochemistry and Biotechnology, Martin Luther University Halle-Wittenberg, Biozentrum, Halle (Saale), Germany.</Affiliation>
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<AffiliationInfo><Affiliation>Department of Structural Biology, Stanford University School of Medicine, Stanford, California, United States of America.</Affiliation>
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<Language>eng</Language>
<GrantList CompleteYN="Y"><Grant><GrantID>R35 GM122543</GrantID>
<Acronym>GM</Acronym>
<Agency>NIGMS NIH HHS</Agency>
<Country>United States</Country>
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<ArticleDate DateType="Electronic"><Year>2020</Year>
<Month>12</Month>
<Day>03</Day>
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<Chemical><RegistryNumber>0</RegistryNumber>
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<CommentsCorrectionsList><CommentsCorrections RefType="UpdateOf"><RefSource>bioRxiv. 2020 Jun 05;:</RefSource>
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Insights on cross-species transmission of SARS-CoV-2 from structural modeling.

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

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