Table 3.
Results from the molecular docking assays.
TREM-1 / actin | TREM-1 / PGLYRP1 | TREM-1 / Hsp70 | TREM-1 / APOA1 | |
---|---|---|---|---|
HawkDock's ∆G | -37.38 kcal/mol | -68.39 kcal/mol | 14.49 kcal/mol | -21.09 kcal/mol |
Prodigy's ∆G | -7.4 | -9.3 | -7.2 | -6.2 |
Prodigy's Kd (36.5 °C) | 6.4e-06 | 2.9e-07 | 7.8e-06 | 4.3e-05 |
PYDOCK_TOT (−60 a −5) | -17.643 | -28.518 | -0.254 | 13.142 |
VDW (−200 a −50) | -48.749 | -63.885 | -24.858 | -8.202 |
HBOND (−15 a −1) | -3.72 | -5.46 | -6.21 | -8.09 |
FA_ATR (−100 a −20) | -24.716 | -38.314 | -34.739 | -37.849 |
ELE (−60 a 0) | -13.78 | -25.822 | -7.756 | -8.836 |
DESOLV (−30 a 20) | 1.012 | 3.692 | 9.988 | 22.799 |