Studying the Effects of ACE2 Mutations on the Stability, Dynamics, and Dissociation Process of SARS-CoV-2 S1/hACE2 Complexes
| Autor: | Maryam Rouhani, Hamid Hadi-Alijanvand |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
0301 basic medicine
Iranian ethnic groups adaptive biasing force Protein subunit ACE2 closed state Pneumonia Viral Mutation Missense Computational biology Iran Molecular Dynamics Simulation Peptidyl-Dipeptidase A medicine.disease_cause Biochemistry Article ACE2 polymorphism Virus Betacoronavirus 03 medical and health sciences Molecular dynamics binding affinity medicine Humans Missense mutation Receptor Pandemics Gene Coronavirus chemistry.chemical_classification 030102 biochemistry & molecular biology SARS-CoV-2 Chemistry COVID-19 General Chemistry 030104 developmental biology Enzyme Spike Glycoprotein Coronavirus Thermodynamics Angiotensin-Converting Enzyme 2 Coronavirus Infections hormones hormone substitutes and hormone antagonists Protein Binding |
| Zdroj: | Journal of Proteome Research |
| ISSN: | 1535-3907 1535-3893 |
| DOI: | 10.1021/acs.jproteome.0c00348 |
| Popis: | A highly infectious coronavirus, SARS-CoV-2, has spread in many countries. This virus recognizes its receptor, angiotensin-converting enzyme 2 (ACE2), using the receptor binding domain of its spike protein subunit S1. Many missense mutations are reported in various human populations for the ACE2 gene. In the current study, we predict the affinity of many ACE2 variants for binding to S1 protein using different computational approaches. The dissociation process of S1 from some variants of ACE2 is studied in the current work by molecular dynamics approaches. We study the relation between structural dynamics of ACE2 in closed and open states and its affinity for S1 protein of SARS-CoV-2. |
| Databáze: | OpenAIRE |
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