Detecting Active Sites in Protein 3D Structures

Abstract

Active sites in proteins are three dimensional structures appear on the surface of proteins. Drug designers often look for certain active sites that can be used to inhibit some specific pathway. Detecting active sites of proteins has been a very popular research area. Previous research efforts in this area often use the one dimensional sequence of the protein. Many approaches have been developed to identify a potential active site representing as a segment in the protein sequence. However, an active site can function only in its 3D structure when folded appropriately. In other words, a potential active site detected in the sequence still needs to be verified in the 3D structure. In this paper, we introduce an approach that takes the three dimensional structure of a protein and discovers potential active sites from the 3D structure directly.