We used the 4CHY pdb file as the basis structure for our study to serve as a uniform starting point for docking and equilibration. Omega from Openeye 40 was used to generate the conformers for the 4 ligands from the PDB files of 4CHY, 4CGD, 4CHZ, and 4CJV, which are shown in Figure in the SI, and Fred was used to dock the compounds in the three different binding sites. 42