Table 2. Summary of MD simulations.
<> denotes average over simulation time. Values in parentheses correspond to standard deviation. Lines corresponding to the best MD trajectories (that were used to make Figures 5 and 6) are shown in bold.
| Total simulation time (µs) | < iRMSD > (nm) | < BSA > (nm2) | < number of H-bonds> | Site 1 sulfotyrosine interaction | Site 2 sulfotyrosine interaction | ||
|---|---|---|---|---|---|---|---|
| ACKR1-LukE MD trajectory | |||||||
| 1 | 1.44 | 0.49 (0.04) | 45.5 (6.4) | 20.0 (4.9) | sTyr41 | Asn44/Glu46 | |
| 2 | 0.84 | 0.56 (0.05) | 39.7 (7.3) | 18.9 (4.6) | sTyr41 | Glu46 | |
| 3 | 1.21 | 0.41 (0.04) | 49.5 (6.8) | 21.3 (4.8) | Not interacting | Not interacting | |
| AWH | 2.15 | 0.55 (0.07) | 41.8 (5.9) | 14.0 (4.0) | sTyr41* | Glu46* | |
| CCR5-LukE MD trajectory | |||||||
| 1 | 1.42 | 0.37 (0.03) | 38.9 (5.3) | 18.5 (4.1) | sTyr10 | sTyr14 | |
| 2 | 1.22 | 0.49 (0.05) | 35.4 (5.8) | 16.0 (4.5) | sTyr10 | sTyr15 | |
| 3 | 1.14 | 0.46 (0.05) | 36.2 (3.4) | 15.5 (3.7) | sTyr10 | sTyr15 |
*
Interactions observed in the global energy minimum basin of the PMF.