Table II.
Active-Site Distances (Å)
| Contact Paira | 105T HNMT | 105I HNMT | ||
|---|---|---|---|---|
| SAM-Binding Domain | Initial | 37°C | Initial | 37°C |
| M32 CE – I142 CG2 | 3.6 | 8.5 ± 4.3 | 3.6 | 7.1 ± 2.4 |
| P90 CD –T119 CB | 5.3 | 5.3 ± 0.4 | 5.3 | 5.2 ± 0.6 |
| P90 CD – M144 CD | 8.2 | 13.1 ± 2.1 | 8.2 | 13.3 ± 2.7 |
| Q94 CG – I142 CB | 12.7 | 13.9 ± 1.6 | 12.7 | 14.7 ± 2.1 |
| S120 CB – M144 CG | 7.1 | 9.1 ± 1.6 | 7.1 | 8.5 ± 2.0 |
| Histamine-Binding Domain | ||||
| E28 OE1-Q143 NE2 | 3.5 | 12.4 ± 7.1 | 3.0 | 9.5 ± 4.1 |
| E28 OE2 – N283 ND2 | 2.7 | 9.2 ± 4.6 | 2.7 | 8.8 ± 2.7 |
| Q143 NE2 – N283 ND2 | 5.7 | 8.6 ± 1.5 | 5.8 | 11.2 ± 1.7 |
| F9 CB – C196 CB | 6.7 | 19.1 ± 6.0 | 6.7 | 11.7 ± 3.8 |
| F19 CG – Y147 OH | 7.4 | 17.6 ± 2.8 | 7.4 | 11.4 ± 3.6 |
| V173 CG1 – F243 CZ | 8.6 | 16.5 ± 2.2 | 8.6 | 12.4 ± 1.9 |
| W183 CG – Y198 CG | 3.7 | 4.7 ± 0.4 | 3.7 | 4.7 ± 0.1 |
a
Contact distances were calculated over 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.