Fig. 8

Structural comparison of TmXdhA predicted model and MtCDH (PDB code 4QI4). A The predicted structure of TmXdhA created with AlphaFold2, the surface of active site is colored in red. B Superimposition of TmXdhA predicted model structure with structure of the dehydrogenase domain of MtCDH (PDB code 4QI4), the structure of MtCDH is shown in light yellow color and the structure of TmXdhA is shown in gray. C Alignment for the active site of TmXdhA (white), substrate free MtCDH (yellow), and MtCDH-cellobionolactam (Blue, PDB code 4QI5). The asterisk marks the position that corresponds to the hydroxyl being abstracted by CDHs in cellobiose. D Alignment for the reducing end moiety C-6 binding site of the TmXdhA (white) and MtCDH -CBLM complex (blue). The water molecular mediating the hydrogen bond (yellow dash line) system is shown as red sphere. The distance between the OE1 of Q406 and the water molecule is shown as red dash line