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

• 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

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.