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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 a 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, roč.~52, č.~5, s.~1250-1261. ISSN~1549-9596. Dostupné z: https://dx.doi.org/10.1021/ci200529n.
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