From Table , we see that the single most populated binding mode from MD and BLUES corresponds to the two crystal structures 6TZ-0 and 6TZ-2, which were located in the left sub-cavity. This suggests that our clustering approach was unable to distinguish two separate binding modes in the left sub-cavity and instead defined a single binding mode which resembled something in between both of them. From MD (Table ), the minimum RMSDs relative to 6TZ-(0/2) from the most populated MD binding mode (yellow, Fig. ) was only close to the crystallographic binding mode (2.5Å and 2.6Å ). Thus, we do not count this as successfully sampling the crystallographic structure but claim MD had sampled fairly close to it.