Computer Simulation to Rationalize "Rational" Engineering of Glycoside Hydrolases and Glycosyltransferases
Glycoside hydrolases and glycosyltransferases are the main classes of enzymes that synthesize and degrade carbohydrates, molecules essential to life that are a challenge for classical chemistry. As such, considerable efforts have been made to engineer these enzymes and make them pliable to human nee...
| Authors: | ; ; ; |
|---|---|
| Format: | Article |
| Status: | Accepted version |
| Publication date: | 2022 |
| Country: | España |
| Institution: | Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya) |
| Repository: | Recercat. Dipósit de la Recerca de Catalunya |
| OAI Identifier: | oai:recercat.cat:2445/214307 |
| Online Access: | https://hdl.handle.net/2445/214307 |
| Access Level: | Open access |
| Keyword: | Fosfats Pèptids Proteïnes Phosphates Peptides Proteins |
| _version_ | 1878734575938568192 |
|---|---|
| author | Coines, Joan |
| author2 | Cuxart Sanchez, Irene Teze, David Rovira i Virgili, Carme |
| author2_role | author author author |
| author_browse | Coines, Joan Cuxart Sanchez, Irene Rovira i Virgili, Carme Teze, David |
| author_facet | Coines, Joan Cuxart Sanchez, Irene Teze, David Rovira i Virgili, Carme |
| author_role | author |
| collection | Recercat. Dipósit de la Recerca de Catalunya |
| description | Glycoside hydrolases and glycosyltransferases are the main classes of enzymes that synthesize and degrade carbohydrates, molecules essential to life that are a challenge for classical chemistry. As such, considerable efforts have been made to engineer these enzymes and make them pliable to human needs, ranging from directed evolution to rational design, including mechanism engineering. Such endeavors fall short and are unreported in numerous cases, while even success is a necessary but not sufficient proof that the chemical rationale behind the design is correct. Here we review some of the recent work in CAZyme mechanism engineering, showing that computational simulations are instrumental to rationalize experimental data, providing mechanistic insight into how native and engineered CAZymes catalyze chemical reactions. We illustrate this with two recent studies in which (i) a glycoside hydrolase is converted into a glycoside phosphorylase and (ii) substrate specificity of a glycosyltransferase is engineered toward forming O-, N-, or S-glycosidic bonds. |
| eu_rights_str_mv | openAccess |
| format | article |
| id | ES_6c4fda6936fdc37a90cd9c19c8e014e3 |
| institution | Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya) |
| instname_str | Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya) |
| network_acronym_str | ES |
| network_name_str | España |
| oai_identifier_str | oai:recercat.cat:2445/214307 |
| publishDate | 2022 |
| publishDateSort | 2022 |
| publisher | American Chemical Society |
| publisherStr | American Chemical Society |
| reponame_str | Recercat. Dipósit de la Recerca de Catalunya |
| spelling | Computer Simulation to Rationalize "Rational" Engineering of Glycoside Hydrolases and Glycosyltransferases Coines, Joan Cuxart Sanchez, Irene Teze, David Rovira i Virgili, Carme Fosfats Pèptids Proteïnes Phosphates Peptides Proteins Glycoside hydrolases and glycosyltransferases are the main classes of enzymes that synthesize and degrade carbohydrates, molecules essential to life that are a challenge for classical chemistry. As such, considerable efforts have been made to engineer these enzymes and make them pliable to human needs, ranging from directed evolution to rational design, including mechanism engineering. Such endeavors fall short and are unreported in numerous cases, while even success is a necessary but not sufficient proof that the chemical rationale behind the design is correct. Here we review some of the recent work in CAZyme mechanism engineering, showing that computational simulations are instrumental to rationalize experimental data, providing mechanistic insight into how native and engineered CAZymes catalyze chemical reactions. We illustrate this with two recent studies in which (i) a glycoside hydrolase is converted into a glycoside phosphorylase and (ii) substrate specificity of a glycosyltransferase is engineered toward forming O-, N-, or S-glycosidic bonds. American Chemical Society https://hdl.handle.net/2445/214307 |
| spellingShingle | Computer Simulation to Rationalize "Rational" Engineering of Glycoside Hydrolases and Glycosyltransferases Coines, Joan Fosfats Pèptids Proteïnes Phosphates Peptides Proteins |
| status_str | acceptedVersion |
| title | Computer Simulation to Rationalize "Rational" Engineering of Glycoside Hydrolases and Glycosyltransferases |
| title_full | Computer Simulation to Rationalize "Rational" Engineering of Glycoside Hydrolases and Glycosyltransferases |
| title_fullStr | Computer Simulation to Rationalize "Rational" Engineering of Glycoside Hydrolases and Glycosyltransferases |
| title_full_unstemmed | Computer Simulation to Rationalize "Rational" Engineering of Glycoside Hydrolases and Glycosyltransferases |
| title_short | Computer Simulation to Rationalize "Rational" Engineering of Glycoside Hydrolases and Glycosyltransferases |
| title_sort | Computer Simulation to Rationalize "Rational" Engineering of Glycoside Hydrolases and Glycosyltransferases |
| topic | Fosfats Pèptids Proteïnes Phosphates Peptides Proteins |
| topic_facet | Fosfats Pèptids Proteïnes Phosphates Peptides Proteins |
| url | https://hdl.handle.net/2445/214307 |