This is part of the Principal Investigator Seminar Series.
Biomacromolecular structural data, originating from more than seven decades of intensive research, form a highly valuable and scientifically vital resource that provides a mechanistic understanding of biological systems. Currently, close to 200,000 experimentally determined three-dimensional structures of biological macromolecules are available from the open-access Protein Data Bank (PDB).
Moreover, several hundred thousand predicted structures can be obtained from AlfaFold DB. These archives continue to grow both in terms of the number of new entries and also in the complexity and size of the structures deposited in the PDB. Additionally, the data are enriched with value-added annotations describing their biological, physicochemical and structural properties. Last but not least, the structural data are divided into protein families and most of the protein families are described by a rich dataset of structures originating from various organisms, having different mutations and binding various ligands.
Today, the scientific community requires fast and fully interactive web tools to analyse this complex structural information. Specifically, it is necessary to visualize the structures, validate them, detect important fragments in them, and characterize them. In this presentation, I will introduce several methodologies and tools focused on the analysis of biomacromolecular structures and developed in our lab.