caa a22 4500 605511381 CHVBK 20210128100650.0 cr unu---uuuuu 210128e20150901xx s 000 0 eng 10.1007/s00894-015-2772-4 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2772-4 A comparative molecular dynamics study of thermophilic and mesophilic β-fructosidase enzymes [Elektronische Daten] [Yuliet Mazola, Osmany Guirola, Sucel Palomares, Glay Chinea, Carmen Menéndez, Lázaro Hernández, Alexis Musacchio] Arabidopsis thaliana cell wall invertase 1 (AtcwINV1) and Thermotoga maritima β-fructosidase (BfrA) are among the best structurally studied members of the glycoside hydrolase family 32. Both enzymes hydrolyze sucrose as the main substrate but differ strongly in their thermal stability. Mesophilic AtcwINV1 and thermophilic BfrA have divergent sequence similarities in the N-terminal five bladed β-propeller catalytic domain (31%) and the C-terminal β-sandwich domain (15%) of unknown function. The two enzymes were subjected to 200ns molecular dynamics simulations at 300K (27°C) and 353K (80°C). Regular secondary structure regions, but not loops, in AtcwINV1 and BfrA showed no significant fluctuation differences at both temperatures. BfrA was more rigid than AtcwINV1 at 300K. The simulation at 353K did not alter the structural stability of BfrA, but did increase the overall flexibility of AtcwINV1 exhibiting the most fluctuating regions in the β-propeller domain. The simulated heat treatment also increased the gyration radius and hydrophobic solvent accessible surface area of the plant enzyme, consistent with the initial steps of an unfolding process. The preservation of the conformational rigidity of BfrA at 353K is linked to the shorter size of the protein loops. Shortening of BfrA loops appears to be a key mechanism for thermostability. Springer-Verlag Berlin Heidelberg, 2015 β-fructosidase nationallicence β-propeller, β -sandwich nationallicence Flexibility nationallicence Glycoside hydrolases nationallicence Thermostability nationallicence Unfolding nationallicence Mazola Yuliet Department of Bioinformatics, Center for Genetic Engineering and Biotechnology (CIGB), Ave. 31 e/ 158 and 190, Playa, P.O. Box 6162, 10600, Havana, Cuba aut Guirola Osmany Department of Bioinformatics, Center for Genetic Engineering and Biotechnology (CIGB), Ave. 31 e/ 158 and 190, Playa, P.O. Box 6162, 10600, Havana, Cuba aut Palomares Sucel Department of Bioinformatics, Center for Genetic Engineering and Biotechnology (CIGB), Ave. 31 e/ 158 and 190, Playa, P.O. Box 6162, 10600, Havana, Cuba aut Chinea Glay Department of Bioinformatics, Center for Genetic Engineering and Biotechnology (CIGB), Ave. 31 e/ 158 and 190, Playa, P.O. Box 6162, 10600, Havana, Cuba aut Menéndez Carmen Department of Plant-Microbe Interactions, Center for Genetic Engineering and Biotechnology (CIGB), Havana, Cuba aut Hernández Lázaro Department of Plant-Microbe Interactions, Center for Genetic Engineering and Biotechnology (CIGB), Havana, Cuba aut Musacchio Alexis Department of Bioinformatics, Center for Genetic Engineering and Biotechnology (CIGB), Ave. 31 e/ 158 and 190, Playa, P.O. Box 6162, 10600, Havana, Cuba aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/9(2015-09-01), 1-11 1610-2940 21:9<1 2015 21 894 https://doi.org/10.1007/s00894-015-2772-4 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2772-4 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Mazola Yuliet Department of Bioinformatics, Center for Genetic Engineering and Biotechnology (CIGB), Ave. 31 e/ 158 and 190, Playa, P.O. Box 6162, 10600, Havana, Cuba aut NATIONALLICENCE 700 1- Guirola Osmany Department of Bioinformatics, Center for Genetic Engineering and Biotechnology (CIGB), Ave. 31 e/ 158 and 190, Playa, P.O. Box 6162, 10600, Havana, Cuba aut NATIONALLICENCE 700 1- Palomares Sucel Department of Bioinformatics, Center for Genetic Engineering and Biotechnology (CIGB), Ave. 31 e/ 158 and 190, Playa, P.O. Box 6162, 10600, Havana, Cuba aut NATIONALLICENCE 700 1- Chinea Glay Department of Bioinformatics, Center for Genetic Engineering and Biotechnology (CIGB), Ave. 31 e/ 158 and 190, Playa, P.O. Box 6162, 10600, Havana, Cuba aut NATIONALLICENCE 700 1- Menéndez Carmen Department of Plant-Microbe Interactions, Center for Genetic Engineering and Biotechnology (CIGB), Havana, Cuba aut NATIONALLICENCE 700 1- Hernández Lázaro Department of Plant-Microbe Interactions, Center for Genetic Engineering and Biotechnology (CIGB), Havana, Cuba aut NATIONALLICENCE 700 1- Musacchio Alexis Department of Bioinformatics, Center for Genetic Engineering and Biotechnology (CIGB), Ave. 31 e/ 158 and 190, Playa, P.O. Box 6162, 10600, Havana, Cuba aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/9(2015-09-01), 1-11 1610-2940 21:9<1 2015 21 894