For all our calculations of protein-ligand interaction energies, the respective PDB structures were used as starting point. For the proteins, the hydrogens were added with PDBFixer 1.9 and GROMACS 5.1.4 to fit the pH from the original literature (1AAL: pH = 10, 2PK4: pH = 6.0, 1ABA: pH = 6.0, 1STP: pH = 7.8, 1A6F: pH = 7.0, 1TOW: pH = 7.0, 2IFB pH = 7.1). The respective ligands were protonated with Open Babel 3.1.0 and manually modified to fit the protonation state in the literature.