Table 7. Analysis of the Interaction Energies (Eint, in kilocalories per mole) of the Heme–Thiolate Moiety with Phe429 of the WT (Conf S)a and with His429 of the 4-CPI-Bound Mutant Structure in the Low-Spin Ferric Stateb.
|
Edisp |
||||
|---|---|---|---|---|
| residue 429 | Eelec | E SH–Res | E Por–Res | Eint |
| Phe | –0.5 | –1.1 | –5.8 | –7.4 |
| HSD | –6.4 | –1.3 | –6.3 | –13.9 |
| His neutral | ||||
| HSP | –28.8 | –2.1 | –7.1 | –38.0 |
| His cationic | ||||
| HSD-180°, rotated | 0.2 | –0.5 | –3.3 | –3.6 |
| His neutral | ||||
| HSP-180°, rotated | –22.9 | –0.9 | –5.2 | –29.0 |
| His cationic | ||||
a
QM/MM8 (quantum mechanics/molecular mechanics) optimized snapshot of a previous study (Figure S1 of the Supporting Information).28
b
The calculations were conducted using the UB3LYP/Def-TZVP level of theory.