Computed chemical properties for predicting protein function

Most of the 15,000+ reported Structural Genomics (SG) protein structures in the PDB are of unknown or uncertain biochemical function. Here we present a powerful approach based on computed chemical properties of the individual residues in a protein structure. Local arrays of predicted active residues for sets of proteins of known function are matched with those of SG proteins. For instance, a superfamily consists of proteins with similar structure but multiple different kinds of biochemical function, including different types of reactivity as well as different substrate specificities.