Systems and methods for predicting active site residues in a protein

摘要

A system and method for predicting the active site residues in a target protein. The target protein, referred to interchangeably as the-target amino sequence or the target sequence, is pairwise aligned with a set of query sequences. Using these multiple pairwise sequence alignments, residue positions within the target sequence which satisfy specified sequence-based criteria are identified as candidate active site positions. Candidate active site positions are mapped to a three-dimensional representation of the target sequence and filtered against structure-based criteria. Positions within the target sequence that satisfy both the sequence-based and structure-based criteria are predicted to be active site residues.