RESUMO
A new approach to constructing the profiles of protein families is proposed, which uses only structural similarity of amino acid residues. We derived multiple alignments of protein sequences from 3D superpositions of the protein structures and constructed protein family profiles using structural molecular MNA descriptors. MNA (Multilevel Neighborhoods of Atoms) descriptors were developed earlier and are successfully applied for predicting the biological activity in drug-like compounds. In our approach, each aligned position was described by a set of MNA descriptors calculated for each amino acid residue in the alignment column. In this study, we constructed MNA profiles for trypsin, subtilase, and cytochrome P450 protein families and scanned SWISSPROT with some fragments of these profiles. We also calculated the Independence Accuracy of Prediction for each profile fragment. It was shown that the approach developed could be applied to predict protein function.
