Publication details

The analysis of CH–π interaction in protein–carbohydrate binding

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HOUSER Josef KOZMON Stanislav MISHRA Deepti HAMMEROVÁ Zuzana WIMMEROVÁ Michaela KOČA Jaroslav

Year of publication 2021
Type Conference abstract
MU Faculty or unit

Central European Institute of Technology

Description The molecular recognition of carbohydrates by proteins plays a key role in many biological processes including immune response, pathogen entry into a cell and cell-cell adhesion (e.g., in cancer metastasis). Carbohydrates interact with proteins mainly through hydrogen bonding, metal-ion-mediated interaction and non-polar dispersion interactions. The role of dispersion-driven CH-? interactions (stacking) in protein-carbohydrate recognition has been underestimated for a long time considering the polar interactions to be the main forces for saccharide interactions. However, over the last few years it turns out that non-polar interactions are equally important. Using the Protein Data Bank (PDB) structural data, we analyzed the CH-? interactions employing bioinformatics (data mining, structural analysis), several experimental (ITC, X-ray crystallography) and computational techniques. Within 12 000 protein complexes with carbohydrates from PDB, the stacking interactions were found in about 39% of them. The calculations and the ITC measurement results suggest that the CH-? stacking contribution to the overall binding energy ranges from 4 kcal/mol up to 8 kcal/mol. All the results show that the stacking CH-? interactions in protein-carbohydrate complexes can be considered to be a driving force of the binding in such complexes.
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