In the case of 6TZ2, the minimum RMSDs were 3.9, 6.2, and 4.3 from docking; 3.6, 2.3 and 2.3 from MD; and 1.6, 1.8, and 0.8 from BLUES. The average RMSDs were reported to be 7.0, 6.2, and 5.5 from docking; 10.1, 8.9, and 7.0 from MD; and 7.4, 5.5, and 5.6 from BLUES (Table and Fig. ). Here, docking generated one pose which was 3.9Å away from structure. But based on Fig. and S43), we observe more stabilized sampling of (or near) the crystallographic binding mode in simulations of 6TZ2; thus, we believe 6TZ2 may be the dominant tautomer in the binding site.