Bioinformatics-aided identification, characterization and applications of mushroom linalool synthases

Abstract Enzymes empower chemical industries and are the keystone for metabolic engineering. For example, linalool synthases indispensable biosynthesis of linalool, an important fragrance used in 60–80% cosmetic personal care products. However, plant have low activities while expressed microbes. Aided by bioinformatics analysis, four linalool/nerolidol (LNSs) from various Agaricomycetes were accurately predicted validated experimentally. Furthermore, we discovered a synthase (Ap.LS) with exceptionally high levels selectivity activity Agrocybe pediades, ideal bioproduction. It effectively converted glucose into enantiopure (R)-linalool Escherichia coli, 44-fold 287-fold more efficient than its bacterial counterparts, respectively. Phylogenetic analysis indicated divergent evolution paths plant, fungal synthases. More critically, structural comparison provided catalytic insights Ap.LS superior specificity activity, mutational experiments key residues responsible specificity.