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An automated computer-based method for mapping of protein surface cavities was developed and applied to a set of 176 metalloproteinases containing zinc cations in their active sites. With very few exceptions, the cavity search routine detected the active site among the five largest cavities and produced reasonable active site surfaces. Cavities were described by means of solvent-accessible surface patches. For a given protein, these patches were calculated in three steps: (i) definition of cavity atoms forming surface cavities by a grid-based technique; (ii) generation of solvent accessible surfaces; (iii) assignment of an accessibility value and a generalized atom type to each surface point. Topological correlation vectors were generated from the set of surface points forming the cavities, and projected onto the plane by a self-organizing network. The resulting map of 865 enzyme cavities displays clusters of active sites that are clearly separated from the other cavities. It is demonstrated that both fully automated recognition of active sites, and prediction of enzyme class can be performed for novel protein structures at high accuracy.

Mapping of protein surface cavities and prediction of enzyme class by a self-organizing neural network