Modelling of Enantioselectivity in Candida antarctica Lipase B
نویسندگان
چکیده
Enzyme selectivity towards a particular enantiomeric configuration of substrate is necessarily governed by chemical and spatial relationships between the substrate and the enzyme binding cavity. In the case of Candida antarctica lipase B experimental evidence shows that enantioselectivity of the enzyme towards the alcohol moiety 3-methyl-2-butanol varies significantly with respect to the chain length of the acyl moiety [2]. However, even high values of enantiomeric ratio correspond to very small differences in free energy, and these small energy differences reflect the difficulty of predicting enantioselectivity in enzymesubstrate systems where the total energy is very large. Here, we present a modelling study that aims to develop a methodology for predicting enantioselectivity, and uses the alcohol moiety 3-methyl-2butanol with various acyl moieties as substrate molecules for the enzyme Candida antarctica lipase B. The experimentally determined values of enantiomeric ratio were used as references.
منابع مشابه
Understanding and Engineering the Enantioselectivity of Candida antarctica Lipase B towards sec-Alcohols
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