Each ligand was docked to 10 different protein conformations, corresponding to the following PDB IDs (chain): 2B8V (A), 2F3F (C), 2P4J (D), 2WF3 (A), 3L59 (B), 3MSJ (C), 3MSK (A), 4EWO (A), 4FS4 (A) and 4RCF (A). These structures were the selected representatives of different binding pocket conformations. REDUCE added hydrogen atoms assuming pH 7, while allowing Asn, Gln and His side chains to flip. Then, the standard protocol was used to assign AutoDock4 atom types, partial charges, and determine which bonds are rotatable. After all dockings were performed, the binding pose with the best score, as well as the protein structure it was docked into, constituted the starting structure for the MD simulation and subsequent MM-GBSA calculation.