An international team of scientists led by Wladek Minor, PhD, from the University of Virginia School of Medicine, have developed a new web resource that uses structural models of proteins to help clinicians working with COVID-19. "We have carefully analyzed the available models of SARS-CoV-2 proteins and present the results with the aim of helping the broad biomedical community. Structural models are ultimately the interpretation of the original researchers and sometimes are suboptimal. Therefore, a second set of eyes to validate important structures is so crucial," said Minor.
Minor continues, “In most cases, only minor corrections could be suggested. However, in several cases, the revisions were significant, especially in the sensitive area of protein-ligand complexes that are critical for follow-up research, like drug discovery work. The current health crisis demands that all SARS-CoV-2 structures are of the highest quality possible."
Since the start of the coronavirus, scientists have been working to determine the structure of the virus and its proteins. These models can be used to design therapeutic drugs or to plan further experiments, so it is important that the modeling is accurate. Because of the pandemic, these structures are placed in the Protein Data Bank (PDB), which is a repository for macromolecular structures.
The researchers who are experts in structure validation saw a way to improve the SARS-CoV-2 (coronavirus) models, and this is what led to the new web resource. The web resource is updated with new structures every week and is synchronized with the PDB.
"Working on a project driven by strong international collaborations is an enormous opportunity for younger scientists, like Ivan Shabalin and Dariusz Brzezinski, who will undoubtedly lead other highly impactful studies in the near future," Minor said. "It is extremely rewarding to be able to add my expertise to a project that has the potential to make an immense impact on the lives of millions of people," Shabalin said.
The Minor and his team talk about their new web resource in the FEBS Journal.