The refined complex model then was used to generate a docking grid file using the Schrödinger Receptor Grid Generation tool. We used the Glide 69, 70 SP mode to produce and score the ligand binding poses. All protein and ligand preparation, grid generation, and ligand docking were implemented using the Schrödinger Maestro graphical user interface. The complex structure and protein-ligand interactions were visualized using PyMol and Schrödinger Maestro interfaces. Results are included in Figures and.