LECTIN LIGANDS - NEW INSIGHTS INTO THEIR CONFORMATIONS AND THEIR DYNAMIC BEHAVIOR AND THE DISCOVERY OF CONFORMER SELECTION BY LECTINS

The mysteries of the functions of complex glycoconjugates have enthral led scientists over decades. Theoretical considerations have ascribed an enormous capacity to store information to oligosaccharides, In the interplay with lectins sugar-code words of complex carbohydrate struct ures can be deciphered. To capitalize on knowledge about this type of molecular recognition for rational marker/drug design, the intimate de tails of the recognition process must be delineated, To this aim the r equired approach is garnered from several fields, profiting from advan ces primarily in X-ray crystallography, nuclear magnetic resonance spe ctroscopy and computational calculations encompassing molecular mechan ics, molecular dynamics and homology modeling. Collectively considered , the results force us to jettison the preconception of a rigid ligand structure. On the contrary, a carbohydrate ligand may move rather fre ely between two or even more low-energy positions, affording the basis for conformer selection by a lectin. By an exemplary illustration of the interdisciplinary approach including up-to-date refinements in car bohydrate modeling it is underscored why this combination is considere d to show promise of fostering innovative strategies in rational marke r/drug design.