Specificity in lipases: A computational study of transesterification of sucrose
Abstract Computational conformational searches of putative transition states of the reaction of sucrose with vinyl laurate catalyzed by lipases from Candida antarctica B and Thermomyces lanuginosus have been carried out. The dielectric of the media have been varied to understand the role of protein...
Published in: | Protein Science |
---|---|
Main Authors: | , , |
Format: | Article in Journal/Newspaper |
Language: | English |
Published: |
Wiley
2004
|
Subjects: | |
Online Access: | http://dx.doi.org/10.1110/ps.04724504 https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1110%2Fps.04724504 https://onlinelibrary.wiley.com/doi/pdf/10.1110/ps.04724504 |
id |
crwiley:10.1110/ps.04724504 |
---|---|
record_format |
openpolar |
spelling |
crwiley:10.1110/ps.04724504 2024-06-02T07:58:17+00:00 Specificity in lipases: A computational study of transesterification of sucrose Fuentes, Gloria Ballesteros, Anthonio Verma, Chandra S. 2004 http://dx.doi.org/10.1110/ps.04724504 https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1110%2Fps.04724504 https://onlinelibrary.wiley.com/doi/pdf/10.1110/ps.04724504 en eng Wiley http://onlinelibrary.wiley.com/termsAndConditions#vor Protein Science volume 13, issue 12, page 3092-3103 ISSN 0961-8368 1469-896X journal-article 2004 crwiley https://doi.org/10.1110/ps.04724504 2024-05-03T11:14:49Z Abstract Computational conformational searches of putative transition states of the reaction of sucrose with vinyl laurate catalyzed by lipases from Candida antarctica B and Thermomyces lanuginosus have been carried out. The dielectric of the media have been varied to understand the role of protein plasticity in modulating the observed regioselective transesterification. The binding pocket of lipase from Candida adapts to the conformational variability of the various substates of the substrates by small, local adjustments within the binding pocket. In contrast, the more constrained pocket of the lipase from Thermomyces adapts by adjusting through concerted global motions between subdomains. This leads to the identification of one large pocket in Candida that accommodates both the sucrose and the lauroyl moieties of the transition state, whereas in Thermomyces the binding pocket is smaller, leading to the localization of the two moieties in two distinct pockets; this partly rationalizes the broader specificity of the former relative to the latter. Mutations have been suggested to exploit the differences towards changing the observed selectivities. Article in Journal/Newspaper Antarc* Antarctica Wiley Online Library Protein Science 13 12 3092 3103 |
institution |
Open Polar |
collection |
Wiley Online Library |
op_collection_id |
crwiley |
language |
English |
description |
Abstract Computational conformational searches of putative transition states of the reaction of sucrose with vinyl laurate catalyzed by lipases from Candida antarctica B and Thermomyces lanuginosus have been carried out. The dielectric of the media have been varied to understand the role of protein plasticity in modulating the observed regioselective transesterification. The binding pocket of lipase from Candida adapts to the conformational variability of the various substates of the substrates by small, local adjustments within the binding pocket. In contrast, the more constrained pocket of the lipase from Thermomyces adapts by adjusting through concerted global motions between subdomains. This leads to the identification of one large pocket in Candida that accommodates both the sucrose and the lauroyl moieties of the transition state, whereas in Thermomyces the binding pocket is smaller, leading to the localization of the two moieties in two distinct pockets; this partly rationalizes the broader specificity of the former relative to the latter. Mutations have been suggested to exploit the differences towards changing the observed selectivities. |
format |
Article in Journal/Newspaper |
author |
Fuentes, Gloria Ballesteros, Anthonio Verma, Chandra S. |
spellingShingle |
Fuentes, Gloria Ballesteros, Anthonio Verma, Chandra S. Specificity in lipases: A computational study of transesterification of sucrose |
author_facet |
Fuentes, Gloria Ballesteros, Anthonio Verma, Chandra S. |
author_sort |
Fuentes, Gloria |
title |
Specificity in lipases: A computational study of transesterification of sucrose |
title_short |
Specificity in lipases: A computational study of transesterification of sucrose |
title_full |
Specificity in lipases: A computational study of transesterification of sucrose |
title_fullStr |
Specificity in lipases: A computational study of transesterification of sucrose |
title_full_unstemmed |
Specificity in lipases: A computational study of transesterification of sucrose |
title_sort |
specificity in lipases: a computational study of transesterification of sucrose |
publisher |
Wiley |
publishDate |
2004 |
url |
http://dx.doi.org/10.1110/ps.04724504 https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1110%2Fps.04724504 https://onlinelibrary.wiley.com/doi/pdf/10.1110/ps.04724504 |
genre |
Antarc* Antarctica |
genre_facet |
Antarc* Antarctica |
op_source |
Protein Science volume 13, issue 12, page 3092-3103 ISSN 0961-8368 1469-896X |
op_rights |
http://onlinelibrary.wiley.com/termsAndConditions#vor |
op_doi |
https://doi.org/10.1110/ps.04724504 |
container_title |
Protein Science |
container_volume |
13 |
container_issue |
12 |
container_start_page |
3092 |
op_container_end_page |
3103 |
_version_ |
1800741580348325888 |