Fig 5.
(A) Complex of FK506-ligand (atom color coded sticks) and the FKBP51 binding protein (color coded cartoon) and the initial ligand placements for the docking simulations are indicated (stick models in different colors). (B) RMSDlig of FK506 (all heavy atoms with respect to the bound reference position after superposition of the sampled complex onto the reference receptor structure) for 10 independent MD simulations (each 20 ns concatenated into one long 10x20 ns trajectory). (C) same as in (B) but for the sampling in the reference replica of the RP-REMD-Dock simulations.