Carbohydrates are the most abundant class of organic compounds found in living organisms. They perform numerous and important roles: polysaccharides act as storage of energy (e.g., starch and glycogen), and structural components (e.g., cellulose and chitin), ribose is an important component of coenzymes (e.g., ATP, FAD, and NAD) and the backbone of RNA, and the derivative deoxyribose, instead, is a component of DNA.
Molecular recognition of carbohydrates by specific targets is crucial for many life processes. Interactions between carbohydrates and proteins mediate a broad range of biological activities, including fertilization, embryogenesis, and tissue maturation, and extending to such pathological processes as tumor metastasis. The elucidation of the mechanism that governs how oligosaccharides are accommodated in the binding site of lectins, antibodies and enzymes is a topic of major interest.
Herein, different examples of the characterization of protein-carbohydrate interactions and, in general, protein-ligand recognition will be presented by a combination of experimental data collected by nuclear magnetic resonance techniques together with different computational approaches as molecular mechanics and dynamics, docking and quantum mechanic calculations.
