2012
In Silico Mutagenesis and Docking Study of Ralstonia solanacearum RSL Lectin: Performance of Docking Software To Predict Saccharide Binding
MISHRA, Sushil Kumar, Jan ADAM, Michaela WIMMEROVÁ a Jaroslav KOČAZákladní údaje
Originální název
In Silico Mutagenesis and Docking Study of Ralstonia solanacearum RSL Lectin: Performance of Docking Software To Predict Saccharide Binding
Název česky
In Silico Mutagenesis and Docking Study of Ralstonia solanacearum RSL Lectin: Performance of Docking Software To Predict Saccharide Binding
Autoři
MISHRA, Sushil Kumar (356 Indie, domácí), Jan ADAM (203 Česká republika, domácí), Michaela WIMMEROVÁ (203 Česká republika, domácí) a Jaroslav KOČA (203 Česká republika, garant, domácí)
Vydání
Journal of Chemical Information and Modeling, WASHINGTON, AMER CHEMICAL SOC, 2012, 1549-9596
Další údaje
Jazyk
angličtina
Typ výsledku
Článek v odborném periodiku
Obor
10600 1.6 Biological sciences
Stát vydavatele
Spojené státy
Utajení
není předmětem státního či obchodního tajemství
Odkazy
Impakt faktor
Impact factor: 4.304
Kód RIV
RIV/00216224:14740/12:00057427
Organizační jednotka
Středoevropský technologický institut
UT WoS
000304385700017
Klíčová slova anglicky
docking;in silicomutagenesis; lectin; interactions; energy calculations
Příznaky
Mezinárodní význam, Recenzováno
Změněno: 28. 1. 2017 19:04, prof. RNDr. Jaroslav Koča, DrSc.
Anotace
V originále
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.
Návaznosti
| ED1.1.00/02.0068, projekt VaV |
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| GA303/09/1168, projekt VaV |
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| GD301/09/H004, projekt VaV |
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| ME08008, projekt VaV |
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