A method for predicting enzyme substrate specificity residues using homologous sequence information.

ABSTRACT: Identifying amino acid residues that are critical for the catalytic function of enzymes is essential for elucidating reaction mechanisms, facilitating drug discovery, and advancing protein engineering. However, experimentally and computationally distinguishing residues that maintain structural integrity from those directly involved in enzymatic function remains a major challenge. In this study, we developed a methodology to identify amino acid residues that influence substrate specificity in enzymes with homologous structures. We framed the sequence comparison as a classification problem, treating each residue as a feature, thereby enabling the rapid and objective identification of key residues responsible for functional differences. To validate the proposed method, we applied it to three

SUBMITTER: Mori S 

PROVIDER: S-EPMC12461433 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature