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http://conacyt.repositorioinstitucional.mx/jspui/handle/1000/8067| Riding the Wave: Unveiling the Conformational Waves from RBD to ACE2 | |
| Nikhil Maroli | |
| Acceso Abierto | |
| Atribución-NoComercial-SinDerivadas | |
| https://doi.org/10.1101/2023.05.12.540230 | |
| https://www.biorxiv.org/content/10.1101/2023.05.12.540230v1 | |
| Abstract The binding affinity between angiotensin-converting enzyme 2 (ACE2) and the receptor binding domain (RBD) plays a crucial role in the transmission and re-infection of SARS CoV2. Here, microsecond molecular dynamics simulations revealed that point mutations in the RBD domain induced conformational transitions that determines the binding affinity between ACE2 and RBD. These induced structural changes or conformational waves propagate through the RBD domain, leading to changes in the orientation of both ACE2 and the RBD residues at the binding site. The ACE2 receptor shows significant structural heterogeneity, whereas its binding to the RBD domain indicates a much greater degree of structural homogeneity. We found that the receptor is more flexible in its unbound state, and the binding of RBD domains changes it through induced structural transitions. The structural heterogeneity observed in the ACE2 unbound form plays a role in the promiscuity of viral entry as it may allow the receptor to interact with various related and unrelated ligands. Furthermore, rigidity may be important for stabilizing the complex and ensuring the proper orientation of the RBD-binding interface with ACE2. The greater structural homogeneity observed in the ACE2-RBD complex revealed the effectiveness of neutralizing antibodies and vaccines that are primarily directed towards the RBD-binding interface. Binding of the B38 antibody revealed restricted conformational transitions in the RBD and ACE2 receptor due to tight binding of the monoclonal neutralizing antibody. | |
| bioRxiv | |
| 12-05-2023 | |
| Preimpreso | |
| Inglés | |
| Público en general | |
| VIRUS RESPIRATORIOS | |
| Aparece en las colecciones: | Materiales de Consulta y Comunicados Técnicos |
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|---|---|---|---|
| Riding the Wave_ Unveiling the Conformational Waves from RBD to ACE2.pdf | 3.2 MB | Adobe PDF | Visualizar/Abrir |