A dynamic perspective on the molecular recognition of chitooligosaccharide ligands by hevein domains

The complexes between hevein and different chitin oligomers, from the
di- to the penta-saccharide, are studied through all atom
molecular-dynamics simulations. The results for the smaller
oligosaccharide complexes show that the carbohydrate is able to move on
the surface of the relatively flat binding-pocket of hevein, therefore
occupying different binding subpockets. The pentasaccharide spans all
possible intermolecular interactions with the receptor in a simultaneous
manner. Statistical analysis methods were also applied in order to
define the principal overall motions in the complexes. The
oligosaccharide binding can be considered to be defined by a subtle
balance between enthalpic and entropic effects, providing the
possibility of the existence of multiple binding conformations. This
structural and dynamical view parallels the results based on NOE NMR
data for the three disaccharide, trisaccharide, and pentasaccharide
complexes. (c) 2005 Published by Elsevier Ltd.