NMR studies of the interactions of glycan antigens with monoclonal antibodies

Abstract

Carbohydrates are one of the most variable and complex molecules of biological systems. They are usually located at the cell membrane, mainly as glycoconjugates, glycoproteins or glycolipids and play an important role in the specific molecular recognitions. Within glycans, polysaccharide capsules (CPS) are universal structures found on the cell surface of a broad range of bacterial species and often constitute the outermost layer of the cell; as such, they mediate the direct interactions between the bacterium and its immediate environment. Since structure and function are intrinsically correlated, the three-dimensional shape, dynamics and presentation of these molecules play a role in the recognition processes.In this work, we have employed a variety of Nuclear Magnetic Resonance spectroscopy (NMR) techniques, assisted by different computational approaches, in particular Molecular Dynamics (MD) simulation and ab initio methods, for obtaining atomic-scale information on the conformation, dynamics and interactions, in solution, of different types of capsular polysaccharides present in Neisseria meningitis and Streptococcus B.