Article Figures & Data
Figures
Additional Files
Data Supplement
- Figure S1
- Figure S2
- Figure S3
- Figure S4
- Figure S5
- Supplemental Movie -
SUPP MOVIE. Movie of rolapitant unbinding. CYP2D6 is shown in grey while the
heme and rolapitant are represented with CPK colors with carbons being cyan. Shown is
an 8 second movie that captures the first third of simulation 2 (1.75x108 of 5x108 total
simulation steps). The movie is made of 250 images and each image was taken after
7x105 simulation steps. Rolapitant begins in the Autodock determined docking pose with
the trifluoromethyl phenyl group pointing away from the heme and the spirolactam and
phenyl groups near to the heme. Within 2.5x106 simulation steps (0.1 seconds movie
time) the spirolactom and phenyl groups move upwards away from the heme and
rolapitant fluctuates around a low energy position. At approximately 1.5x108 simulation
steps (7 seconds movie time) the trifluoromethyl phenyl groups swing back towards the
heme in concert with the initiation of the unbinding process.