TAILIEUCHUNG - Báo cáo Y học: Lectin–sugar interaction Calculated versus experimental binding energies

Although a steadily increasing number of protein±ligand docking experiments have been performed successfully, there are only few studies concerning protein±sugar inter-actions. In this study, we investigate the interaction of wheat germ agglutinin (WGA) withN-acetylglucosamine and a number of its derivatives and predict the binding free ener-gies using ¯exible docking techniques. | Eur. J. Biochem. 269 1518-1524 2002 FEBS 2002 Lectin-sugar interaction Calculated versus experimental binding energies Dirk Neumann1 Oliver Kohlbacher2 Hans-Peter Lenhof2 and Claus-Michael Lehr1 1 Department of Biopharmaceutics and Pharmaceutical Technology and 2 Center for Bioinformatics Saarland University SaarbrUcken Germany Although a steadily increasing number of protein-ligand docking experiments have been performed successfully there are only few studies concerning protein-sugar interactions. In this study we investigate the interaction of wheat germ agglutinin WGA with N-acetylglucosamine and a number of its derivatives and predict the binding free energies using flexible docking techniques. To assess the quality of our predictions we also determined those binding free energies experimentally in cell-binding studies. The predicted binding site ligand orientation and details of the binding mode are in perfect agreement with the known crystal structure of WGA with a sialoglycopeptide. Furthermore we obtained an excellent linear correlation of our predicted binding free energies with both our own data and experi mental data from the literature Monsigny M. Roche . Sene C. Maget Dana R. Delmotte F. 1980 Eur. J. Biochem. 104 147-153. . In both cases predicted energies were within kJ-mol-1 of the experimental value. These results illustrate the usefulness of docking-based methods for the qualitative and quantitative prediction of protein-car-bohydrate interactions. The insights gained from such theoretical studies may be used to complement the results from the still scarce crystal structures. Keywords protein-carbohydrate interactions flexible docking wheat germ agglutinin binding free energy Caco-2. With the fast development of biotechnology and genetic engineering in the last decade the importance of proteins for diagnostic and therapeutical purposes has considerably increased. Lectins binding specifically to carbohydrate residues have been used primarily

• Báo cáo khoa học
• Report medicine
• traditional medicine
• scientific reports
• medical knowledge
• medical research
• analysis of cytoplasmic
• oxidation
• Crystal structure
• bacteria
• hemoglobin
• medicine
• cell proliferation
• breast cancer
• chemical reaction
• gastric cancer
• hormone medicine
• tumor cells
• biochemical studies
• environmental medicine