Structural Insights into β-Glucosidase Transglycosylation based on Biochemical, Structural and Computational Analysis of two GH1 Enzymes from Trichoderma harzianum.

•Two β-glucosidases from Trichoderma harzianum were cloned, expressed in E. coli and studied biochemically and structurally.•The enzymes, 53% identical in sequence, have differences in their hydrolysis/transglycosylation profile.•When incubated with cellobiose (C2), ThBgl1 produces C3 and C5 by transglycosylation. C4 is hydrolyzed.•MD simulations reveal that ThBgl1 nonpolar surface disrupts the ‘water tunnel’, resulting in tranglycosylation activity.