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 Ã….
Output the docking file through Maestro, and finally use PyMOLsoftware to make figure.