Structural models of human ACE2 variants with SARS-CoV-2 Spike protein for structure-based drug design

Emergence of coronaviruses poses a threat to global health and economy. The current outbreak of SARS-CoV-2 has infected more than 28,000,000 people and killed more than 915,000. To date, there is no treatment for coronavirus infections, making the development of therapies to prevent future epidemics...

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Bibliographic Details
Published in:Scientific data 2020-09, Vol.7 (1), p.309, Article 309
Main Authors: Sorokina, Marija, M. C. Teixeira, João, Barrera-Vilarmau, Susana, Paschke, Reinhard, Papasotiriou, Ioannis, Rodrigues, João P. G. L. M., Kastritis, Panagiotis L.
Format: Article
Language:English
Subjects:
631/114/2164
631/114/2397
631/114/2411
ACE2
Alanine
Angiotensin
Angiotensin-Converting Enzyme 2
Betacoronavirus
Binding Sites
Computer applications
Coronaviridae
Coronavirus Infections
Coronaviruses
COVID-19
Data Descriptor
Digital curation
Drug Design
Drug development
Genetic diversity
Genomes
Humanities and Social Sciences
Humans
Interfaces
Missense mutation
Models, Molecular
multidisciplinary
Outbreaks
Pandemics
Peptidyl-dipeptidase A
Peptidyl-Dipeptidase A - chemistry
Pneumonia, Viral
Protein Binding
Protein structure
Protein Structure, Tertiary
Public health
Receptors, Virus - chemistry
SARS-CoV-2
Scanning mutagenesis
Science
Science (multidisciplinary)
Severe acute respiratory syndrome coronavirus 2
Spike glycoprotein
Spike Glycoprotein, Coronavirus - chemistry
Spike protein
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Summary:Emergence of coronaviruses poses a threat to global health and economy. The current outbreak of SARS-CoV-2 has infected more than 28,000,000 people and killed more than 915,000. To date, there is no treatment for coronavirus infections, making the development of therapies to prevent future epidemics of paramount importance. To this end, we collected information regarding naturally-occurring variants of the Angiotensin-converting enzyme 2 (ACE2), an epithelial receptor that both SARS-CoV and SARS-CoV-2 use to enter the host cells. We built 242 structural models of variants of human ACE2 bound to the receptor binding domain (RBD) of the SARS-CoV-2 surface spike glycoprotein (S protein) and refined their interfaces with HADDOCK. Our dataset includes 140 variants of human ACE2 representing missense mutations found in genome-wide studies, 39 mutants with reported effects on the recognition of the RBD, and 63 predictions after computational alanine scanning mutagenesis of ACE2-RBD interface residues. This dataset will help accelerate the design of therapeutics against SARS-CoV-2, as well as contribute to prevention of possible future coronaviruses outbreaks. Measurement(s) Molecular Genetic Variation Technology Type(s) digital curation Factor Type(s) ACE2 variants Sample Characteristic - Organism Homo sapiens Machine-accessible metadata file describing the reported data: https://doi.org/10.6084/m9.figshare.12902498
ISSN:2052-4463
2052-4463
DOI:10.1038/s41597-020-00652-6