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

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 su...

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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
Format: Text
Language:English
Published: John Wiley and Sons Inc. 2018
Subjects:
Tools for Protein Science
Antarc*
Antarctica
Online Access:http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6153407/
http://www.ncbi.nlm.nih.gov/pubmed/29722450
https://doi.org/10.1002/pro.3437
Description
Summary: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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