Intra- and intermolecular atomic-scale interactions in the receptor binding domain of SARS-CoV-2 spike protein: implication for ACE2 receptor binding

Adhikari, Puja (avtor), Li, Neng (avtor), Shin, Matthew (avtor), Steinmetz, Nicole F. (avtor), Twarock, Reidun (avtor), Podgornik, Rudolf (avtor), Ching, Wai-Yim (avtor)

The COVID-19 pandemic poses a severe threat to human health with unprecedented social and economic disruption. Spike (S) glycoprotein in the SARS-CoV-2 virus is pivotal in understanding the virus anatomy, since it initiates the early contact with the ACE2 receptor in the human cell. The subunit S1 in chain A of S-protein has four structural domains: the receptor binding domain (RBD), the n-terminal domain (NTD) and two subdomains (SD1, SD2). We report details of the intra- and inter-molecular binding mechanism of RBD using density functional theory, including electronic structure, interatomic bonding and partial charge distribution. We identify five strong hydrogen bonds and analyze their roles in binding. This provides a pathway to a quantum-chemical understanding of the interaction between the S-protein and the ACE2 receptor with insights into the function of conserved features in the ACE2 receptor binding domain that could inform vaccine and drug development.

• Jezik: Angleški jezik
• Ključne besede: COVID-19, SARS-CoV-2, ACE2 receptor, S-protein
• Tipologija: 1.01 - Izvirni znanstveni članek
• Organizacija: FMF - Fakulteta za matematiko in fiziko
• Status publikacije: Objavljeno
• Različica publikacije: Objavljena publikacija
• Leto izida: 2020
• Št. strani: Str. 18272-18283
• Številčenje: Vol. 22, no. 33
• PID: 20.500.12556/RUL-124024
• UDK: 544
• ISSN pri članku: 1463-9076
• DOI: 10.1039/D0CP03145C
• COBISS.SI-ID: 43706115
• Datum objave v RUL: 21.12.2020

Gradivo je del revije

• Naslov: PCCP. Physical chemistry chemical physics
• Skrajšan naslov: PCCP. Phys. chem. chem. phys.
• Založnik: Royal Society of Chemistry
• ISSN: 1463-9076
• COBISS.SI-ID: 20139269

Licence

• Licenca: CC BY-NC 4.0, Creative Commons Priznanje avtorstva-Nekomercialno 4.0 Mednarodna
• Povezava: http://creativecommons.org/licenses/by-nc/4.0/deed.sl
• Opis: Licenca Creative Commons, ki prepoveduje komercialno uporabo, vendar uporabniki ne rabijo upravljati materialnih avtorskih pravic na izpeljanih delih z enako licenco.
• Začetek licenciranja: 21.12.2020