Structure and Dynamics of the Membrane-Bound Cytochrome P450 2C9
Figure 1
Procedure to model and simulate the membrane-bound CYP2C9.
(1) The transmembrane N-terminal helix (red rectangle) was inserted in a lipid bilayer; (2) The system was simulated for 2 µs with a coarse grained force field for proteins and lipids; (3) The globular domain of CYP2C9 (green triangle) was added in different orientations by randomly changing dihedral angles in the linker peptide; (4) 1 µs of coarse grained simulation was performed for each model; (5) From the analysis of the CYP2C9 orientation in the membrane during the coarse grained simulations, protein-membrane configurations were selected, converted to atomic resolution (6) and used in follow-up atomic-resolution simulations (7).