stacking interactions between carbohydrate and protein quantified by combination of theoretical and experimental methods组合叠加量化碳水化合物和蛋白质之间的相互作用的理论和实验方法.pdf

Stacking Interactions between Carbohydrate and Protein Quantified by Combination of Theoretical and Experimental Methods ´ 1,2 . 1,2. ˇ ´ 2 2 ´ 2 Michaela Wimmerova * , Stanislav Kozmon , Ivona Necasova , Sushil Kumar Mishra , Jan Komarek , ˇ 1,2* Jaroslav Koca 1 CEITEC - Central European Institute of Technology, Masaryk University, Brno, Czech Republic, 2 National Centre for Biomolecular Research, Faculty of Science, Masaryk University, Brno, Czech Republic Abstract Carbohydrate – receptor interactions are an integral part of biological events. They play an important role in many cellular processes, such as cell-cell adhesion, cell differentiation and in-cell signaling. Carbohydrates can interact with a receptor by using several types of intermolecular interactions. One of the most important is the interaction of a carbohydrate’s apolar part with aromatic amino acid residues, known as dispersion interaction or CH/p interaction. In the study presented here, we attempted for the first time to quantify how the CH/p interaction contributes to a more general carbohydrate - protein interaction. We used a combined experimental approach, creating single and double point mutants with high level computational methods, and applied both to Ralstonia solanacearum (RSL) lectin complexes with a-L-Me-fucoside. Experimentally measured binding affinities were compared with computed carbohydrate-aromatic amino acid residue interaction energies. Experimental binding affinities for the RSL wild type, ph