A comparative molecular dynamics study of thermophilic and mesophilic β-fructosidase enzymes
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2772-4 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2772-4 | ||
| 245 | 0 | 2 | |a A comparative molecular dynamics study of thermophilic and mesophilic β-fructosidase enzymes |h [Elektronische Daten] |c [Yuliet Mazola, Osmany Guirola, Sucel Palomares, Glay Chinea, Carmen Menéndez, Lázaro Hernández, Alexis Musacchio] |
| 520 | 3 | |a 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a β-fructosidase |2 nationallicence | |
| 690 | 7 | |a β-propeller, β -sandwich |2 nationallicence | |
| 690 | 7 | |a Flexibility |2 nationallicence | |
| 690 | 7 | |a Glycoside hydrolases |2 nationallicence | |
| 690 | 7 | |a Thermostability |2 nationallicence | |
| 690 | 7 | |a Unfolding |2 nationallicence | |
| 700 | 1 | |a Mazola |D Yuliet |u Department of Bioinformatics, Center for Genetic Engineering and Biotechnology (CIGB), Ave. 31 e/ 158 and 190, Playa, P.O. Box 6162, 10600, Havana, Cuba |4 aut | |
| 700 | 1 | |a Guirola |D Osmany |u Department of Bioinformatics, Center for Genetic Engineering and Biotechnology (CIGB), Ave. 31 e/ 158 and 190, Playa, P.O. Box 6162, 10600, Havana, Cuba |4 aut | |
| 700 | 1 | |a Palomares |D Sucel |u Department of Bioinformatics, Center for Genetic Engineering and Biotechnology (CIGB), Ave. 31 e/ 158 and 190, Playa, P.O. Box 6162, 10600, Havana, Cuba |4 aut | |
| 700 | 1 | |a Chinea |D Glay |u Department of Bioinformatics, Center for Genetic Engineering and Biotechnology (CIGB), Ave. 31 e/ 158 and 190, Playa, P.O. Box 6162, 10600, Havana, Cuba |4 aut | |
| 700 | 1 | |a Menéndez |D Carmen |u Department of Plant-Microbe Interactions, Center for Genetic Engineering and Biotechnology (CIGB), Havana, Cuba |4 aut | |
| 700 | 1 | |a Hernández |D Lázaro |u Department of Plant-Microbe Interactions, Center for Genetic Engineering and Biotechnology (CIGB), Havana, Cuba |4 aut | |
| 700 | 1 | |a Musacchio |D Alexis |u Department of Bioinformatics, Center for Genetic Engineering and Biotechnology (CIGB), Ave. 31 e/ 158 and 190, Playa, P.O. Box 6162, 10600, Havana, Cuba |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/9(2015-09-01), 1-11 |x 1610-2940 |q 21:9<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2772-4 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2772-4 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Mazola |D Yuliet |u Department of Bioinformatics, Center for Genetic Engineering and Biotechnology (CIGB), Ave. 31 e/ 158 and 190, Playa, P.O. Box 6162, 10600, Havana, Cuba |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Guirola |D Osmany |u Department of Bioinformatics, Center for Genetic Engineering and Biotechnology (CIGB), Ave. 31 e/ 158 and 190, Playa, P.O. Box 6162, 10600, Havana, Cuba |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Palomares |D Sucel |u Department of Bioinformatics, Center for Genetic Engineering and Biotechnology (CIGB), Ave. 31 e/ 158 and 190, Playa, P.O. Box 6162, 10600, Havana, Cuba |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Chinea |D Glay |u Department of Bioinformatics, Center for Genetic Engineering and Biotechnology (CIGB), Ave. 31 e/ 158 and 190, Playa, P.O. Box 6162, 10600, Havana, Cuba |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Menéndez |D Carmen |u Department of Plant-Microbe Interactions, Center for Genetic Engineering and Biotechnology (CIGB), Havana, Cuba |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Hernández |D Lázaro |u Department of Plant-Microbe Interactions, Center for Genetic Engineering and Biotechnology (CIGB), Havana, Cuba |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Musacchio |D Alexis |u Department of Bioinformatics, Center for Genetic Engineering and Biotechnology (CIGB), Ave. 31 e/ 158 and 190, Playa, P.O. Box 6162, 10600, Havana, Cuba |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/9(2015-09-01), 1-11 |x 1610-2940 |q 21:9<1 |1 2015 |2 21 |o 894 | ||