In our MD simulations of KUF, we were able to recover the crystallographic binding modes in the right sub-cavity for all 3 cases KUF-(0,1,2) from the top three most populated binding modes (Table . 2). From Fig. , we see that the most populated binding mode (purple, Fig. ) was able to sample the crystallographic binding mode KUF-2 at 0.9Å . The second (green) and third (cyan) most populated binding modes, corresponded with crystal structures KUF-0 and KUF-1, respectively (Fig. ). The green binding mode was closest to the crystal structure KUF-1 with minimum RMSD of 1.3Å , while the cyan binding mode was closest to crystal structure KUF-2 with a minimum RMSD of 1.4Å (Table . 1, Fig. ).