Table 5.
Hydrogen bonding of propranolol in different states
| State | WT + R-PPD | WT + S-PPD | Mut + R-PPD | Mut + S-PPD |
|---|---|---|---|---|
| PPD N–H → E216 | 0.31 | 0.90 | 0.31 | 0.78 |
| PPD OH → E216 | 0.10 | 0.39 | 0.0 | 0.29 |
| PPD-prot | 0.47 | 1.42 | 0.62 | 1.46 |
| PPD-solv | 2.58 | 1.60 | 2.38 | 1.69 |
| PPD total | 3.05 | 3.02 | 3.00 | 3.15 |
| Partners | 34 | 53 | 71 | 84 |
The number of hydrogen bonds between propranolol and CYP2D6 (E216 and total (PPD-prot)), propranolol and water molecules (PPD-solv), and in total (PPD total) averaged over the simulation of states described in Fig. 4. Number of hydrogen bond donor–acceptor pairs between the protein and propranolol (partners)