Residue Identity (RES)

• Impact: Understanding the structural role of individual amino acids is important for engineering new proteins. We can understand this role by predicting the substitutabilities of different amino acids at a given protein site based on the surrounding structural environment.
• Dataset description: We generate a novel dataset consisting of atomic environments extracted from nonredundant structures in the PDB.
• Task: We formulate this as a classification task where we predict the identity of the amino acid in the center of the environment based on all other atoms.
• Splitting criteria: We split residue environments by domain-level CATH protein topology class.
• Downloads: The full dataset, split data, and split indices are available for download via Zenodo (doi:10.5281/zenodo.5026743)

License

This dataset is licensed under a Creative Commons CC-BY license.