From Structure to Function: A New Approach to Detect Functional Similarity among Proteins Independent from Sequence and Fold Homology
Stefan Schmitt, Manfred Hendlich, Gerhard Klebe · Angewandte Chemie International Edition · 2001
Protein function is almost invariably linked with the specific recognition of substrates or endogenous ligands in particular binding pockets; proteins of related function should, therefore, share comparable recognition pockets. On the basis of this idea a new computer method has been developed to detect functional relationships among proteins, independent of a particular sequence or fold homology, in which the functionality of the residues is translated into simple physicochemical descriptors. By this method novel ligands in drug design can be suggested.