Figure 7. Three disease-related CAZymes whose catalytic mechanisms have been recently investigated.

(A) Representative structures of the GALC catalytic mechanism, starting with the substrate in either ⁴C₁ or ¹S₃ conformation. (B) Representative structures along the MGAT5 catalytic mechanism. The image has been adapted with permission from [107], Copyright (2011), The American Chemical Society. (C) Representative structures of the POFUT1 catalytic mechanism. The epidermal growth factor-like domain (EGF-LD) containing the Thr where fucose will be attached to is depicted in cyan. The image has been adapted with permission from [41]. Copyright (2011), The American Chemical Society. The results shown were obtained by QM/MM metadynamics simulations in all cases. Hydrogen atoms attached to carbon atoms have been omitted for clarity.