A structure-controlled investigation of lipase enantioselectivity by a path-planning approach.
Chembiochem
; 9(8): 1308-17, 2008 May 23.
Article
em En
| MEDLINE
| ID: mdl-18418817
ABSTRACT
A novel approach based on efficient path-planning algorithms was applied to investigate the influence of substrate access on Burkholderia cepacia lipase enantioselectivity. The system studied was the transesterification of 2-substituted racemic acid derivatives catalysed by B. cepacia lipase. In silico data provided by this approach showed a fair qualitative agreement with experimental results, and hence the potential of this computational method for fast screening of racemates. In addition, a collision detector algorithm used during the pathway searches enabled the rapid identification of amino acid residues hindering the displacement of substrates along the deep, narrow active-site pocket of B. cepacia lipase and thus provided valuable information to guide the molecular engineering of lipase enantioselectivity.
Texto completo:
1
Base de dados:
MEDLINE
Assunto principal:
Burkholderia cepacia
/
Lipase
Tipo de estudo:
Qualitative_research
Idioma:
En
Revista:
Chembiochem
Assunto da revista:
BIOQUIMICA
Ano de publicação:
2008
Tipo de documento:
Article
País de afiliação:
França