Computational study of lectin-carbohydrate interactions

• Autoři: ALÁN Jan; KULHÁNEK Petr; KOČA Jaroslav
• Rok publikování: 2010
• Druh: Konferenční abstrakty
• Fakulta / Pracoviště MU: Přírodovědecká fakulta
• Popis: Binding free energy is the important thermodynamic property used for description of affinity of ligand to receptor. Most demanding objective in this field is preparation of universal procedure for calculations of carbohydrate affinities to lectins. Lectins are proteins of non-immune origin specifically binding carbohydrates. They play crucial role in cell/pathogen adhesion. Lectin PA-IIL mediates adhesion of bacteria Pseudomonas aeruginosa to tissues of respiratory tract of cystic fibrosis patients. Chromobacterium violaceum lectin CV-IIL is member of PA-IIL lectin superfamily and shows similar function. The binding free energies of complexes of PA-IIL with carbohydrates and complexes of CV-IIL with carbohydrates were estimated by thermodynamic integration method. Computed binding free energies of PA-IIL, CV-IIL and various monosaccharides were compared with isothermal titration calorimetry data. Computed affinities differ from experimental values in range of 0.1 to 1.0 kcal/mol.

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