lnu.sePublications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Enantioselective enzymes by computational design and in silico screening
University of Groningen, The Netherlands.
University of Groningen, The Netherlands.
University of Washington, USA.
University of Groningen, The Netherlands.
Show others and affiliations
2015 (English)In: Angewandte Chemie International Edition, ISSN 1433-7851, E-ISSN 1521-3773, Vol. 54, no 12, 3726-3730 p.Article in journal (Refereed) Published
Abstract [en]

Computational enzyme design holds great promise for providing new biocatalysts for synthetic chemistry. A strategy to design small mutant libraries of complementary enantioselective epoxide hydrolase variants for the production of highly enantioenriched (S,S)-diols and (R,R)-diols is developed. Key features of this strategy (CASCO, catalytic selectivity by computational design) are the design of mutations that favor binding of the substrate in a predefined orientation, the introduction of steric hindrance to prevent unwanted substrate binding modes, and ranking of designs by high-throughput molecular dynamics simulations. Using this strategy we obtained highly stereoselective mutants of limonene epoxide hydrolase after experimental screening of only 37 variants. The results indicate that computational methods can replace a substantial amount of laboratory work when developing enantioselective enzymes.

Place, publisher, year, edition, pages
2015. Vol. 54, no 12, 3726-3730 p.
National Category
Chemical Sciences Biochemistry and Molecular Biology
Research subject
Natural Science, Chemistry
Identifiers
URN: urn:nbn:se:lnu:diva-50605DOI: 10.1002/anie.201411415PubMedID: 25651000OAI: oai:DiVA.org:lnu-50605DiVA: diva2:911188
Available from: 2016-03-11 Created: 2016-03-11 Last updated: 2016-03-23Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textPubMed

Search in DiVA

By author/editor
Bjelic, Sinisa
In the same journal
Angewandte Chemie International Edition
Chemical SciencesBiochemistry and Molecular Biology

Search outside of DiVA

GoogleGoogle Scholar

Altmetric score

Total: 127 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf