Molecular docking
First, the PDB files of XynA, xylohexaose and cellohexaose were prepared using the Protein Preparation Wizard of Maestro (Maestro11.9, Schrödinger, LLC, New York, 2019) to prepare the model structure for docking (Friesner et al., 2004; Sastry, 2013). Then, the appropriate docking pocket was selected, and the molecular docking was performed. The docking scores of each ligand were determined with the best posture on Maestro. The criterion for hydrogen bond judgment is that the distance between the acceptor and donor atoms should be less than 3 Å. Output the docking file through Maestro, and finally use PyMOLsoftware to make figure.