When considering the right sub-cavity for GVG2, the closest docked pose was 1.8Å away from GVG-1 and was 4.4Å away from GVG-0. The second most populated MD binding mode (spring green, Fig. ) was able to sample the crystallographic binding mode GVG-0 at 0.3Å away (Fig. ). Our clustering approach from our BLUES simulations resulted in defining a single dominant binding mode (green, Fig. ) which was 1.0 and 1.4Å away from crystal structures GVG-0 and GVG-1, respectively. Thus, for the right sub-cavity, MD recovered 1/2 cases and BLUES recovered 2/2 cases for GVG2.