Table 3.
Average computed B-factors (Å2)of Cα atoms in specific regions of the simulated CYPs
| CYP | Environmenta | SRS1 | C helix | SRS4 | SRS5 | A′ helix | SRS2 | SRS6 |
|---|---|---|---|---|---|---|---|---|
| T. brucei CYP51 | S | 11.9 ± 2.0 | 8.7 ± 1.4 | 7.1 ± 1.1 | 6.8 ± 2.2 | 18.1 ± 4.9 | 39.9 ± 18.6 | 18.2 ± 9.2 |
| Human CYP51 | S | 8.7 ± 2.6 | 7.4 ± 1.5 | 9.1 ± 4.0 | 5.8 ± 1.3 | 40.7 ± 11.9 | 19.1 ± 8.0 | 10.4 ± 3.6 |
| Human CYP2C9_1 | S | 23.2 ± 8.6 | 10.1 ± 2.7 | 5.6 ± 1.2 | 5.9 ± 1.1 | 19.6 ± 13.0 | 17.0 ± 3.9 | 11.3 ± 4.8 |
| Human CYP2C9_2 | S | 19.8 ± 9.3 | 13.7 ± 4.8 | 13.8 ± 7.9 | 4.8 ± 0.9 | 11.2 ± 5.7 | 20.4 ± 15.1 | 6.3 ± 0.7 |
| Human CYP2E1_1 | S | 8.7 ± 2.1 | 9.7 ± 2.5 | 5.8 ± 2.2 | 8.5 ± 5.0 | 20.7 ± 7.2 | 9.0 ± 2.1 | 8.0 ± 1.4 |
| Human CYP2E1_2 | S | 12.5 ± 5.5 | 11.3 ± 2.3 | 5.3 ± 1.9 | 7.8 ± 4.5 | 12.5 ± 7.3 | 8.3 ± 3.5 | 9.0 ± 3.5 |
| T. brucei CYP51 | M | 11.5 ± 2.6 | 8.3 ± 0.8 | 8.8 ± 3.7 | 9.8 ± 6.2 | 37.5 ± 14.3 | 16.9 ± 2.1 | 32.7 ± 15.1 |
| Human CYP2C9_1 | M | 15.8 ± 5.0 | 7.4 ± 0.8 | 13.0 ± 6.9 | 6.1 ± 1.2 | 10.4 ± 4.6 | 20.0 ± 5.3 | 7.5 ± 2.0 |
| Human CYP2C9_2 | M | 16.4 ± 9.1 | 16.8 ± 8.6 | 15.1 ± 8.2 | 5.5 ± 0.7 | 10.5 ± 2.4 | 18.8 ± 15.9 | 7.6 ± 2.2 |
The B-factors for the soluble simulations were computed from the last 9 ns of the two simulations with soluble ligand-free forms of the two human CYP2C9 models, the two simulations with the two human CYP2E1 models, and the simulations of T. brucei CYP51 and human CYP51. The B-factors of the membrane-bound simulations were computed from the last 12 ns of the simulations with the membrane-bound ligand-free forms of CYP2C9 and CYP51.
a
Simulations were performed without a lipid bilayer (S, soluble model) or with a lipid bilayer (M, membrane-bound model).