COVID-19 spike-host cell receptor GRP78 binding site prediction.
J Infect
; 80(5): 554-562, 2020 05.
Article
in English
| MEDLINE | ID: covidwho-6255
ABSTRACT
OBJECTIVES:
Understanding the novel coronavirus (COVID-19) mode of host cell recognition may help to fight the disease and save lives. The spike protein of coronaviruses is the main driving force for host cell recognition.METHODS:
In this study, the COVID-19 spike binding site to the cell-surface receptor (Glucose Regulated Protein 78 (GRP78)) is predicted using combined molecular modeling docking and structural bioinformatics. The COVID-19 spike protein is modeled using its counterpart, the SARS spike.RESULTS:
Sequence and structural alignments show that four regions, in addition to its cyclic nature have sequence and physicochemical similarities to the cyclic Pep42. Protein-protein docking was performed to test the four regions of the spike that fit tightly in the GRP78 Substrate Binding Domain ß (SBDß). The docking pose revealed the involvement of the SBDß of GRP78 and the receptor-binding domain of the coronavirus spike protein in recognition of the host cell receptor.CONCLUSIONS:
We reveal that the binding is more favorable between regions III (C391-C525) and IV (C480-C488) of the spike protein model and GRP78. Region IV is the main driving force for GRP78 binding with the predicted binding affinity of -9.8â¯kcal/mol. These nine residues can be used to develop therapeutics specific against COVID-19.Keywords
Full text:
Available
Collection:
International databases
Database:
MEDLINE
Main subject:
Pneumonia, Viral
/
Models, Molecular
/
Coronavirus Infections
/
Spike Glycoprotein, Coronavirus
/
Betacoronavirus
/
Heat-Shock Proteins
Type of study:
Prognostic study
Limits:
Humans
Language:
English
Journal:
J Infect
Year:
2020
Document Type:
Article
Affiliation country:
J.jinf.2020.02.026
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