ArticleNature communications2014
Identification of promiscuous ene-reductase activity by mining structural databases using active site constellations.
Article in Nature communications, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 35 papers.
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Who cites it
35 citing papers in PubMed, 89 citations in OpenAlex.
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- Recognition of a Conserved Minimal Catalaphile Explains Catalyst Generality in Enantioselective Nitroalkene Reductions.ACS catalysis · 2026Article
- Systematic discovery of enzyme promiscuity in Escherichia coli using in vitro metabolomics.Communications biology · 2026Article
- A novel ene-reductase fromRSC advances · 2025Article
- Of Revolutions and Roadblocks: The Emerging Role of Machine Learning in Biocatalysis.ACS central science · 2025Review
- ActSeek: fast and accurate search algorithm of active sites in alphafold database.Bioinformatics (Oxford, England) · 2025Article
- Cavity-Based Discovery of New Fatty Acid Photodecarboxylases.Chembiochem : a European journal of chemical biology · 2024Article
- CavitOmiX Drug Discovery: Engineering Antivirals with Enhanced Spectrum and Reduced Side Effects for Arboviral Diseases.Viruses · 2024Article
- A refined picture of the native amine dehydrogenase family revealed by extensive biodiversity screening.Nature communications · 2024Article
- Folding the human proteome using BioNeMo: A fused dataset of structural models for machine learning purposes.Scientific data · 2024Article
- Anisotropic dynamics of an interfacial enzyme active site observed using tethered substrate analogs and ultrafast 2D IR spectroscopy.The Journal of chemical physics · 2023Article
- Identification and validation of fusidic acid and flufenamic acid as inhibitors of SARS-CoV-2 replication using DrugSolver CavitomiX.Scientific reports · 2023Article
- Engineering of an ene-reductase for producing the key intermediate of antiepileptic drug Brivaracetam.Applied microbiology and biotechnology · 2023Article
- Article
- Structural bioinformatics analysis of SARS-CoV-2 variants reveals higher hACE2 receptor binding affinity for Omicron B.1.1.529 spike RBD compared to wild type reference.Scientific reports · 2022Article
- Biocatalytic Reduction Reactions from a Chemist's Perspective.Angewandte Chemie (International ed. in English) · 2021Review
- Asymmetric Reduction of (R)-Carvone through a Thermostable and Organic-Solvent-Tolerant Ene-Reductase.Chembiochem : a European journal of chemical biology · 2020Article
- How enzyme promiscuity and horizontal gene transfer contribute to metabolic innovation.The FEBS journal · 2020Review
- Metagenomic ene-reductases for the bioreduction of sterically challenging enones.RSC advances · 2019Article
Corrections and comments
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Authors and funding
13 authors at 2 institutions in 1 country.
Funding
Abstract
The exploitation of catalytic promiscuity and the application of de novo design have recently opened the access to novel, non-natural enzymatic activities. Here we describe a structural bioinformatic method for predicting catalytic activities of enzymes based on three-dimensional constellations of functional groups in active sites ('catalophores'). As a proof-of-concept we identify two enzymes with predicted promiscuous ene-reductase activity (reduction of activated C-C double bonds) and compare them with known ene-reductases, that is, members of the Old Yellow Enzyme family. Despite completely different amino acid sequences, overall structures and protein folds, high-resolution crystal structures reveal equivalent binding modes of typical Old Yellow Enzyme substrates and ligands. Biochemical and biocatalytic data show that the two enzymes indeed possess ene-reductase activity and reveal an inverted stereopreference compared with Old Yellow Enzymes for some substrates. This method could thus be a tool for the identification of viable starting points for the development and engineering of novel biocatalysts.
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