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In the theoretical viewpoints, three-dimensional structure of proteins determines their functions, therefore we should be able to identify the function of proteins when the structures of proteins are provided, but it has not been realized. Here we describe our trials of the structure-based function identification of proteins. We focus our attention on the shape and electrostatic potential of molecular surface where the function of proteins is exhibited. Our approach is based on the similarity search of those properties against the functional site database of known proteins. As an application to hypothetical proteins, one successful result for the case of MJ0226 is described.

Identification of Protein Biochemical Function by Searching the Similar Shape and Electrostatic Potential on the Molecular Surface of Proteins