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@article{1731621,
author = {Houser, Josef and Kozmon, Stanislav and Mishra, Deepti and Hammerová, Zuzana and Wimmerová, Michaela and Koča, Jaroslav},
article_location = {WEINHEIM},
article_number = {47},
doi = {http://dx.doi.org/10.1002/chem.202000593},
keywords = {carbohydrates; density functional calculations; glycosylation; ligand binding; stacking interaction},
language = {eng},
issn = {0947-6539},
journal = {Chemistry - A European Journal},
title = {The CH-pi Interaction in Protein-Carbohydrate Binding: Bioinformatics and In Vitro Quantification},
url = {https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/chem.202000593},
volume = {26},
year = {2020}
}
TY - JOUR
ID - 1731621
AU - Houser, Josef - Kozmon, Stanislav - Mishra, Deepti - Hammerová, Zuzana - Wimmerová, Michaela - Koča, Jaroslav
PY - 2020
TI - The CH-pi Interaction in Protein-Carbohydrate Binding: Bioinformatics and In Vitro Quantification
JF - Chemistry - A European Journal
VL - 26
IS - 47
SP - 10769-10780
EP - 10769-10780
PB - Wiley
SN - 09476539
KW - carbohydrates
KW - density functional calculations
KW - glycosylation
KW - ligand binding
KW - stacking interaction
UR - https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/chem.202000593
L2 - https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/chem.202000593
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-pi 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. In this study, we analyzed the CH-pi interactions employing bioinformatics (data mining, structural analysis), several experimental (isothermal titration calorimetry (ITC), X-ray crystallography), and computational techniques. The Protein Data Bank (PDB) has been used as a source of structural data. The PDB contains over 12 000 protein complexes with carbohydrates. Stacking interactions are very frequently present in such complexes (about 39 % of identified structures). The calculations and the ITC measurement results suggest that the CH-pi stacking contribution to the overall binding energy ranges from 4 up to 8 kcal mol(-1). All the results show that the stacking CH-pi 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 and Jaroslav KOČA. The CH-pi Interaction in Protein-Carbohydrate Binding: Bioinformatics and In Vitro Quantification. \textit{Chemistry - A European Journal}. WEINHEIM: Wiley, 2020, vol.~26, No~47, p.~10769-10780. ISSN~0947-6539. Available from: https://dx.doi.org/10.1002/chem.202000593.
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