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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 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.

SUBMITTER: Yao Z

PROVIDER: S-EPMC6153407 | biostudies-literature | 2018 Aug

REPOSITORIES: biostudies-literature

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

Yao Zhiqiang Z Jiang Shuiqin S Zhang Lujia L Gao Bei B He Xiao X Zhang John Z H JZH Wei Dongzhi D

Protein science : a publication of the Protein Society 20180718 8

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 ...[more]

PMID: 29722450

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