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@article{1073531,
author = {Wimmerová, Michaela and Kozmon, Stanislav and Nečasová, Ivona and Mishra, Sushil Kumar and Komárek, Jan and Koča, Jaroslav},
article_location = {SAN FRANCISCO},
article_number = {10},
doi = {http://dx.doi.org/10.1371/journal.pone.0046032},
keywords = {SMALL MOLECULAR-INTERACTIONS; DENSITY-FUNCTIONAL THEORY; SEPARATE TOTAL ENERGIES; INTERACTIONS AB-INITIO; DOT-PI-INTERACTIONS; O HYDROGEN-BONDS; AROMATIC INTERACTIONS; RALSTONIA-SOLANACEARUM; STRUCTURAL BASIS; EXCHANGE-ENERGY},
language = {eng},
issn = {1932-6203},
journal = {Plos One},
title = {Stacking Interactions between Carbohydrate and Protein Quantified by Combination of Theoretical and Experimental Methods},
url = {http://www.plosone.org/article/info%3Adoi%2F10.1371%2Fjournal.pone.0046032},
volume = {7},
year = {2012}
}
TY - JOUR
ID - 1073531
AU - Wimmerová, Michaela - Kozmon, Stanislav - Nečasová, Ivona - Mishra, Sushil Kumar - Komárek, Jan - Koča, Jaroslav
PY - 2012
TI - Stacking Interactions between Carbohydrate and Protein Quantified by Combination of Theoretical and Experimental Methods
JF - Plos One
VL - 7
IS - 10
SP - "nestránkováno"
EP - "nestránkováno"
PB - PUBLIC LIBRARY SCIENCE
SN - 19326203
KW - SMALL MOLECULAR-INTERACTIONS
KW - DENSITY-FUNCTIONAL THEORY
KW - SEPARATE TOTAL ENERGIES
KW - INTERACTIONS AB-INITIO
KW - DOT-PI-INTERACTIONS
KW - O HYDROGEN-BONDS
KW - AROMATIC INTERACTIONS
KW - RALSTONIA-SOLANACEARUM
KW - STRUCTURAL BASIS
KW - EXCHANGE-ENERGY
UR - http://www.plosone.org/article/info%3Adoi%2F10.1371%2Fjournal.pone.0046032
L2 - http://www.plosone.org/article/info%3Adoi%2F10.1371%2Fjournal.pone.0046032
N2 - 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/pi interaction. In the study presented here, we attempted for the first time to quantify how the CH/pi 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 alpha-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, phenylalanine and alanine mutants were -8.5, -7.1 and -4.1 kcal.mol(-1), respectively. These affinities agree with the computed dispersion interaction energy between carbohydrate and aromatic amino acid residues for RSL wild type and phenylalanine, with values -8.8, -7.9 kcal.mol(-1), excluding the alanine mutant where the interaction energy was -0.9 kcal.mol(-1). Molecular dynamics simulations show that discrepancy can be caused by creation of a new hydrogen bond between the alpha-L-Me-fucoside and RSL. Observed results suggest that in this and similar cases the carbohydrate-receptor interaction can be driven mainly by a dispersion interaction.
ER -
WIMMEROVÁ, Michaela, Stanislav KOZMON, Ivona NEČASOVÁ, Sushil Kumar MISHRA, Jan KOMÁREK and Jaroslav KOČA. Stacking Interactions between Carbohydrate and Protein Quantified by Combination of Theoretical and Experimental Methods. \textit{Plos One}. SAN FRANCISCO: PUBLIC LIBRARY SCIENCE, 2012, vol.~7, No~10, p.~''nestránkováno'', 9 pp. ISSN~1932-6203. doi:10.1371/journal.pone.0046032.
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