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. 2021 Jan 8;4:55. doi: 10.1038/s42003-020-01568-y

Fig. 1. Diagram of the procedure to build and simulate a model of a mammalian CYP–CPR complex in a membrane.

Fig. 1

The formation of the CYP–CPR complex is necessary for the transfer of electrons to the CYP active site in the CYP catalytic cycle, as indicated in the schematic cycle. Step 1: Brownian dynamics (BD) rigid-body docking of CYP and CPR globular domains. Molecular electrostatic isopotential contours at ±1 kT/e show a highly positive (blue) patch on the proximal face of CYP and a highly negative (red) patch on the CPR that interact complementarily in the docked complexes. Step 2: Coarse-grained (CG) and all-atom molecular dynamics (MD) simulation of CYP (blue cartoon representation) in a phospholipid bilayer (cyan with orange spheres representing phosphorous atoms). Step 3: Relaxation of the BD docked complexes by MD simulation in aqueous solution followed by superimposition on the CYP in the bilayer (with CPR shown in cartoon representation colored by the domain (FMN: red, FAD: green, NAD: pink)). Step 4: Atomic detail MD simulation of the CYP–CPR complexes in a phospholipid bilayer.