Figure 7. Conformational diversity in inactive, active and intermediate states.
Snapshots from MD simulations are shown every 18 ns. Met2155.54, Met2796.41, Tyr2195.58 and Phe2826.44 are shown as sticks. The top panel shows snapshots from a crystallographic- inactive-state simulation with carazolol bound. The middle panel shows snapshots from an active-state simulation with BI-167107 and Nb80 bound. The bottom panel shows frames from the intermediate state (blue), with only BI-167107 bound. In the bottom panel we also show the backbone of crystallographic inactive (orange) and active (green) states.