For molecule KUF, there were a total of 6 crystallographic binding modes to identify where KUF-(0,1,2) refer to the binding modes located in the right sub-cavity and KUF- (3,4,5) refer to the binding modes located in the left sub-cavity. For the right sub-cavity, docking had generated poses which were close to the crystal structures of KUF-1 and KUF-2 at 3.8 and 2.1Å away, respectively; while the closest pose to KUF-0 was 4.9Å away (Table ). For the left sub-cavity, docking only came close to crystal structure KUF-3 at 4Å away and was much further away for KUF-4 and KUF-5 at 4.5 and 6.1Å away, respectively (Table ).