Individual energy components for the calculated binding free energies of lovastatin/simvastatin complexed with CYP102A1 wild-type and its two mutants, mutant 16 and mutant 17
All energies are averaged over 200 snapshots and are given in kilocalories per mole. Calculation of DGbind does not explicitly consider entropy contributions. The values represent the mean ± S.E.M.
| Energy | WT/Lovastatin | WT/Simvastatin | M16/Lovastatin | M16/Simvastatin | M17/Lovastatin | M17/Simvastatin |
|---|---|---|---|---|---|---|
| kcal/mol | ||||||
| DEint_elec | −6.79 ± 0.65 | −7.20 ± 0.28 | −38.48 ± 0.26 | −80.12 ± 0.57 | −48.03 ± 0.28 | −73.92 ± 0.43 |
| DEint_vdW | −4.94 ± 0.18 | −4.14 ± 0.18 | −27.01 ± 0.19 | −19.89 ± 0.19 | −28.64 ± 0.17 | −19.54 ± 0.21 |
| DGsol_npol | −0.55 ± 0.17 | −0.62 ± 0.04 | −3.16 ± 0.02 | −4.57 ± 0.01 | −4.16 ± 0.09 | −3.66 ± 0.02 |
| DGsol_elec | 9.55 ± 0.25 | 9.05 ± 0.19 | 54.17 ± 0.23 | 92.65 ± 0.43 | 60.33 ± 0.22 | 83.64 ± 0.38 |
| DGSol | 9.76 ± 0.16 | 8.42 ± 0.25 | 55.34 ± 0.24 | 88.07 ± 0.42 | 56.18 ± 0.27 | 79.99 ± 0.31 |
| DGElec | 2.76 ± 0.02 | 1.84 ± 0.06 | 15.68 ± 0.21 | 12.54 ± 0.22 | 12.31 ± 0.15 | 9.72 ± 0.27 |
| DGbind | −2.73 ± 0.23 | −2.92 ± 0.04 | −15.48 ± 0.24 | −11.93 ± 0.24 | −19.49 ± 0.18 | −13.48 ± 0.23 |
M16, mutant 16, R47L/F81I/F87V/E143G/L188Q/E267V; M17, mutant 17, R47L/E64G/F81I/F87V/E143G/L188Q/E267V; DGSol, polar/nonpolar (DGsol_elec + DGsol_npol) contribution; DGElec, electrostatic (DEint_elec + DGsol_elec) contribution.