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@proceedings{1839879,
author = {Houser, Josef and Kozmon, Stanislav and Mishra, Deepti and Hammerová, Zuzana and Wimmerová, Michaela and Koča, Jaroslav},
booktitle = {25th IUCr Congress},
doi = {http://dx.doi.org/10.1107/S0108767321090073},
keywords = {CH-π interactions; protein-carbohydrate binding; bioinformatics; aromatic amino acids},
language = {eng},
title = {The analysis of CH–π interaction in protein–carbohydrate binding},
year = {2021}
}
TY - CONF
ID - 1839879
AU - Houser, Josef - Kozmon, Stanislav - Mishra, Deepti - Hammerová, Zuzana - Wimmerová, Michaela - Koča, Jaroslav
PY - 2021
TI - The analysis of CH–π interaction in protein–carbohydrate binding
KW - CH-π interactions
KW - protein-carbohydrate binding
KW - bioinformatics
KW - aromatic amino acids
N2 - 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-π 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-π 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-π 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-π interactions in protein-carbohydrate complexes can be considered to be a driving force of the binding in such complexes.
ER -
HOUSER, Josef, Stanislav KOZMON, Deepti MISHRA, Zuzana HAMMEROVÁ, Michaela WIMMEROVÁ a Jaroslav KOČA. The analysis of CH–π interaction in protein–carbohydrate binding. In \textit{25th IUCr Congress}. 2021. ISSN~2053-2733. Dostupné z: https://dx.doi.org/10.1107/S0108767321090073.
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