The subset of ligands simulated in 4EWO exhibited poorer rank correlation with experiment (Kendall's τ of 0.15 ± 0.09) for the MM-GBSA scores compared to the other protein structures used -2WF3, 2B8V, 2P4J (Kendall's τ of 0.36 ± 0.07). For AutoDock4 scores, we see similar rank correlation coefficients for different protein conformations. Hence in the succeeding work, we looked into the protein structure 4EWO to see whether we modeled it correctly.