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

Zhiqiang Yao, Shuiqin Jiang, Lujia Zhang, Bei Gao, Xiao He, John Zhang, Dongzhi Wei

Research output: Contribution to journalArticle

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.

Original languageEnglish (US)
Pages (from-to)1526-1534
Number of pages9
JournalProtein Science
Volume27
Issue number8
DOIs
StatePublished - Aug 1 2018

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Substrates
nitrilase
Enzymes
Substrate Specificity
Gluconobacter oxydans
Cyanobacteria
Lipase
Candida
Computer Simulation
carbonyl reductase (NADPH)

Keywords

  • enzyme selectivity
  • fragment-based algorithm
  • substrate prediction
  • substrate specificity

ASJC Scopus subject areas

  • Biochemistry
  • Molecular Biology

Cite this

Crius : A novel fragment-based algorithm of de novo substrate prediction for enzymes. / Yao, Zhiqiang; Jiang, Shuiqin; Zhang, Lujia; Gao, Bei; He, Xiao; Zhang, John; Wei, Dongzhi.

In: Protein Science, Vol. 27, No. 8, 01.08.2018, p. 1526-1534.

Research output: Contribution to journalArticle

Yao, Z, Jiang, S, Zhang, L, Gao, B, He, X, Zhang, J & Wei, D 2018, 'Crius: A novel fragment-based algorithm of de novo substrate prediction for enzymes', Protein Science, vol. 27, no. 8, pp. 1526-1534. https://doi.org/10.1002/pro.3437
Yao, Zhiqiang ; Jiang, Shuiqin ; Zhang, Lujia ; Gao, Bei ; He, Xiao ; Zhang, John ; Wei, Dongzhi. / Crius : A novel fragment-based algorithm of de novo substrate prediction for enzymes. In: Protein Science. 2018 ; Vol. 27, No. 8. pp. 1526-1534.
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