When considering KUF binding modes in the left sub-cavity (KUF-3,4,5), docking had generated a pose which was close to the crystal structure KUF-3 by 4Å but was 4.5 and 6.1Å away from KUF-4 and KUF-5, respectively (Table ). From our MD binding modes, the top two most populated binding modes (blue and purple, Fig. ), corresponded with crystal structures KUF-3 and KUF-4 (Table ). The most populated binding mode (blue) contained a sample which was representative of the crystal structure KUF-4 at a distance of 1.9Å away; while the second most popualted (purple) binding mode represented crystal structure KUF-3 at a distance of 0.9Å away (Fig. ). In the case of KUF-5, MD failed to recover this crystallographic binding mode, where the fifth most populated binding mode corresponded with the crystal structure at a distance of 1.4Å . From our BLUES binding modes, the first and third binding mode (purple and sky blue, Fig. ) corresponded with the crystal structures KUF-3 and KUF-5, respectively. The purple binding mode from BLUES contained a sample with a minimum RMSD of 0.6Å from KUF-3 and the sky blue binding mode contained a sample which was 1.1Å away from KUF-5 (Fig. ). For KUF-4, the fourth most populated binding mode from our BLUES simulations contained a sample with a minimum RMSD of 1.3Å away. Thus, for KUF binding modes in the left sub-cavity, both MD and BLUES were able to recover 2/3 cases where MD found KUF-3 and KUF-4