Table II.
PIMT active-site distancesa
| Initialb | 119V PIMT | 119I PIMT | |
|---|---|---|---|
| SAM-binding site distance (Å) | |||
| S59 Cβ–S88 Cβ | 8.6 | 10.1 ± 0.4 | 9.7 ± 0.7 |
| S88 Cβ–D109 Cγ | 9.0 | 8.7 ± 0.3 | 9.9 ± 1.5 |
| D109 Cγ–Q221 Cδ | 6.9 | 10.2 ± 1.1 | 12.5 ± 4.7 |
| Q221 Cδ–H110 Nε2 | 3.5 | 7.2 ± 1.1 | 8.6 ± 1.8 |
| H110 Cβ–D141 Cβ | 5.4 | 6.2 ± 1.5 | 6.9 ± 1.3 |
| D141 Cγ–T216 Cα | 7.4 | 8.6 ± 1.6 | 11.0 ± 5.2 |
| Substrate-binding site distance (Å) | |||
| T57 Oγ1–V213 Cβ | 4.8 | 5.0 ± 1.0 | 6.2 ± 2.9 |
| M63 Cε–Y212 Cζ | 3.6 | 5.9 ± 1.1 | 7.3 ± 1.7 |
| Y66 Cγ–M208 Cε | 4.3 | 5.1 ± 1.0 | 5.4 ± 1.3 |
| L70 Cγ–L207 Cγ | 5.8 | 6.3 ± 0.6 | 6.7 ± 0.8 |
| Salt bridge distance (Å) | |||
| D73 Oδ2–R177 NH1 | 5.8 | 8.1 ± 2.4 | 6.5 ± 2.3 |
| R177 NH2–D195 Oδ1 | 3.3 | 3.4 ± 0.6 | 3.2 ± 0.4 |
| D195 Oδ1–D73 Oδ1 | 10.5 | 9.7 ± 2.5 | 9.5 ± 2.2 |
| R143 NH1–D217 Oδ2 | 4.4 | 4.4 ± 1.8 | 10.9 ± 5.5c |
| E113 OE1–K218 NZ | 5.2 | 9.4 ± 5.2 | 7.5 ± 4.1 |
aAll values were calculated using structures from the last 5 ns (5000 structures) of each simulation. All values are expressed as means and standard deviations of the means from three independent simulations at 37°C.
bInitial refers to the minimized starting structure of the 119V protein.
cP < 0.1.