Role of CH/π interactions in stabilizing the protein-carbohydrate complex

Ing. Václav Mareška

University of Chemistry and Technology Prague


Although CH/π interactions are relatively weak, it´s assumed that they are very important for carbohydrate molecular recognition by proteins. The aim of our work was to study the influence of CH/π interactions on the stability of selected protein-carbohydrate complex. Study of this problem was carried out using 100 ns molecular dynamics simulations, for which complex of hevein domain (HEV32) and (GlcNAc)3 carbohydrate was chosen. This complex was first studied under natural conditions in an aqueous medium. Then the hypothetical conditions with attenuation of selected non-covalent interactions was carried out. Separate weakening of either CH/π interactions or hydrogen bonds was not enough sufficient to destabilize the complex. Only simultaneous weakening of CH/π interactions and hydrogen bonds together led to significant destabilization of complexes. It shows that CH/π and hydrogen bonds are working in concert to stabilize carbohydrate-protein complexes.