Table III.
Active-Site Residue Solvent Exposure
| Side-Chain SASA (Å2) a | 105T HNMT | 105I HNMT | ||
|---|---|---|---|---|
| SAM-Binding Domain | Initial | 37°C | Initial | 37°C |
| E89 | 10 | 36 ± 4 | 10 | 40 ± 18 |
| P90 | 56 | 47 ± 5 | 56 | 43 ± 13 |
| Q94 | 60 | 41 ± 25 | 60 | 57 ± 5 |
| T119 | 47 | 52 ± 4 | 47 | 49 ± 5 |
| I142 | 12 | 57 ± 40 | 12 | 41 ± 29 |
| M144 | 20 | 54 ± 23 | 20 | 57 ± 22 |
| Histamine-Binding Domain | ||||
| F9 | 34 | 112 ± 42 | 34 | 131 ± 32 |
| E28 | 5 | 72 ± 40 | 5 | 77 ± 36 |
| Q143 | 30 | 68 ± 23 | 30 | 82 ± 17 |
| N283 | 1 | 16 ± 12 | 1 | 10 ± 5 |
| Y147 | 78 | 114 ± 30 | 78 | 102 ± 22 |
| C196 | 14 | 30 ± 16 | 14 | 34 ± 13 |
| Y198 | 58 | 63 ± 24 | 58 | 57 ± 15 |
| E242 | 18 | 79 ± 24 | 18 | 73 ± 30 |
| F243 | 25 | 43 ± 17 | 25 | 42 ± 9 |
| L285 | 0 | 25 ±18 | 0 | 27 ± 18 |
a
Side-chain solvent-accessible surface areas (SASA, Å2) were determined using the NACCESS algorithm (35). Calculations used structures from the last 5 ns (5,000 structures) of each simulation. All values are expressed as means and standard deviations of the means of three independent simulations at 37°C.