By molecular mechanics method have been investigated the conformational properties of human hemokinin-1 (hHK-1) analogs, in which each amino acid of molecule is replaced in turn by glycine. Conformational analysis indicated that the spatial structure of these analogues can be described by set of low-energy conformations. It is shown that monosubstituted analogs as well as native molecule forms energetically favored conformations with alpha helical segment at C-terminate end. Calculations produced the values of all dihedral angles of the backbones and side chains and also energy contributions of intra- and inter-residue interactions energy of preferred conformations of analogs. The comparison of the geometry and energy parameters of stable conformations of native peptide and its analogs permit to determine the important residues for spatial folding of molecule.
human hemokinin-1, glycine, analog, conformation, theoretical conformational analysis
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