Crius: A novel fragment‐based algorithm of de novo substrate prediction for enzymes

Abstract The study of enzyme substrate specificity is vital for developing potential applications of enzymes. However, the routine experimental procedures require lot of resources in the discovery of novel substrates. This article reports an in silico structure‐based algorithm called Crius, which pr...

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Bibliographic Details
Published in:Protein Science
Main Authors: Yao, Zhiqiang, Jiang, Shuiqin, Zhang, Lujia, Gao, Bei, He, Xiao, Zhang, John Z. H., Wei, Dongzhi
Other Authors: National Natural Science Foundation of China, Natural Science Foundation of Shanghai
Format: Article in Journal/Newspaper
Language:English
Published: Wiley 2018
Subjects:
Antarc*
Antarctica
Online Access:http://dx.doi.org/10.1002/pro.3437
https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fpro.3437
https://onlinelibrary.wiley.com/doi/pdf/10.1002/pro.3437
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Summary:Abstract The study of enzyme substrate specificity is vital for developing potential applications of enzymes. However, the routine experimental procedures require lot of resources in the discovery of novel substrates. This article reports an in silico structure‐based algorithm called Crius, which predicts substrates for enzyme. The results of this fragment‐based algorithm show good agreements between the simulated and experimental substrate specificities, using a lipase from Candida antarctica (CALB), a nitrilase from Cyanobacterium syechocystis sp. PCC6803 (Nit6803), and an aldo‐keto reductase from Gluconobacter oxydans (Gox0644). This opens new prospects of developing computer algorithms that can effectively predict substrates for an enzyme.

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