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@article{984046,
author = {Mishra, Sushil Kumar and Adam, Jan and Wimmerová, Michaela and Koča, Jaroslav},
article_location = {WASHINGTON},
article_number = {5},
doi = {http://dx.doi.org/10.1021/ci200529n},
keywords = {docking;in silicomutagenesis; lectin; interactions; energy calculations},
language = {eng},
issn = {1549-9596},
journal = {Journal of Chemical Information and Modeling},
title = {In Silico Mutagenesis and Docking Study of Ralstonia solanacearum RSL Lectin: Performance of Docking Software To Predict Saccharide Binding},
url = {http://pubs.acs.org/doi/abs/10.1021/ci200529n},
volume = {52},
year = {2012}
}
TY - JOUR
ID - 984046
AU - Mishra, Sushil Kumar - Adam, Jan - Wimmerová, Michaela - Koča, Jaroslav
PY - 2012
TI - In Silico Mutagenesis and Docking Study of Ralstonia solanacearum RSL Lectin: Performance of Docking Software To Predict Saccharide Binding
JF - Journal of Chemical Information and Modeling
VL - 52
IS - 5
SP - 1250-1261
EP - 1250-1261
PB - AMER CHEMICAL SOC
SN - 15499596
KW - docking;in silicomutagenesis
KW - lectin
KW - interactions
KW - energy calculations
UR - http://pubs.acs.org/doi/abs/10.1021/ci200529n
L2 - http://pubs.acs.org/doi/abs/10.1021/ci200529n
N2 - In this study, in silico mutagenesis and docking in Ralstonia solanacearum lectin (RSL) were carried out, and the ability of several docking software programs to calculate binding affinity was evaluated. In silico mutation of six amino acid residues (Agr17, Glu28, Gly39, Ala40, Trp76, and Trp81) was done, and a total of 114 in silico mutants of RSL were docked with Me-a-l-fucoside. Our results show that polar residues Arg17 and Glu28, as well as nonpolar amino acids Trp76 and Trp81, are crucial for binding. Gly39 may also influence ligand binding because any mutations at this position lead to a change in the binding pocket shape. The Ala40 residue was found to be the most interesting residue for mutagenesis and can affect the selectivity and/or affinity. In general, the docking software used performs better for high affinity binders and fails to place the binding affinities in the correct order.
ER -
MISHRA, Sushil Kumar, Jan ADAM, Michaela WIMMEROVÁ and Jaroslav KOČA. In Silico Mutagenesis and Docking Study of Ralstonia solanacearum RSL Lectin: Performance of Docking Software To Predict Saccharide Binding. \textit{Journal of Chemical Information and Modeling}. WASHINGTON: AMER CHEMICAL SOC, 2012, vol.~52, No~5, p.~1250-1261. ISSN~1549-9596. Available from: https://dx.doi.org/10.1021/ci200529n.
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