Chain conformational analysis of beijeran by n-h map calculations

Possible regular helix models of beijeran, a new acidic heteropolysaccharide consisting of a trisaccharide as a repeating unit, were investigated. Conformational analyses of the three component disaccharides were first carried out by calculating their relaxed-residue energy maps with respect to the glycosidic bond rotations, phi and psi. A search for possible beijeran chain conformations was carried out by calculating the two-dimensional map of the helix parameters; n (the number of asymmetric units per a fiber repeat) and h (the axial rise per the unit), on the basis of the phi-psi conformations taken from the low energy regions of each of the three energy maps. The n-h values of the helix models with low steric energies were mostly found to be around the experimental values (n = 2 and h = 1.20-1.25 nm), which may support the present methodology. It was also suggested that the internal flexibility of beijeran chain allowed it to conform in diverse helical structures, each of which were reasonably in accord with the observed n-h values. The three representative helix models were finally proposed for the beijeran chain conformation in the crystal structure.