Table I. Energy considerations for electron transport proteins binding to P450MT2.
| Proteins docked | Bonds | Angles | Torsion | Improper | Non-bonded | Electrostatic | Total energy |
|---|---|---|---|---|---|---|---|
| MT2 + Adx | 842.720 | 89.847 | 3217.963 | 1086.382 | –18502.55 | –17096.71 | –26962.34 |
| MT2 + Fln | 884.354 | 3657.025 | 3281.348 | 1117.374 | –21187.97 | –19160.89 | –31407.97 |
| MT2 + CPR | 681.173 | 5019.289 | 4543.929 | 1446.677 | –31107.72 | –27683.97 | –47100.01 |
| MT2 + CPR + Adx | 911.503 | 6563.837 | 6101.497 | 1998.476 | –41748.90 | –37891.63 | –64065.217 |
| MT2 + Fln + Adx | 958.718 | 4104.564 | 3824.579 | 1305.631 | –24699.77 | –21380.53 | –35886.808 |
| MT2 | 780.130 | 3157.161 | 2652.394 | 1005.427 | –14345.08 | –14843.26 | –21593.228 |
Energy change is given as kJ/mol.
Energy computations were performed with the GROMOS96 complementation with the Swiss-PDB viewer.