Article Figures & Data
Additional Files
Data Supplement
- Supplemental Figure -
Supplemental Figure S1 - Graphical representation of collective variables and cylindrical restraints used in
simulations. - Supplemental Figure -
Supplemental Figure S2 - Example plot of the displacement of bufuralol relative to heme (the reference point) as a function of frame number over the course of a simulation.
- Supplemental Figure -
Supplemental Figure S3 - Starting Frame for Simulations with the F’ Helix Restrained.
- Supplemental Figure -
Supplemental Figure S4 - (A) Location and (B) Movement of all tryptophan (W) residues in CYP2D6 relative to their initial position in MD simulations.
- Supplemental Figure -
Supplemental Figure S5 - Determination of koff by stopped-flow spectroscopy.
- Supplemental Figure -
Supplemental Figure S6 - Conformations of Trp75 in Chain A and B of Crystal Structure 3QM4 of CYP2D6.
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