| Vpocketa (Å3) | AllosCommb | ΔΔG score / ΔSc (kcal/mol) | RMSd (Å) |
---|---|---|---|---|
Atazanavir (ATV) — molecular weight = ~705 g/mol | ||||
ATV_0 (major/minor) | 2484.44 (2325.65) | 0.721 (0.402) | 1.13 / −0.13 | 0.93 |
ATV_1 (major/minor) | 1675.04 | 0.848 (0.761) | 8.74 / −3.20 | 1.11 |
ATV_2 (minor) | 1779.57 | 0.206 (0.668) | 5.21 / −1.75 | 1.07 |
ATV_3 (minor) | 2009.24 | 0.268 (0.81) | 1.94 / −1.93 | 1.05 |
ATV_4 (minor) | 1895.13 | 0.206 (0.756) | 1.50 / 0.02 | 1.06 |
ATV_5 (minor) | 1884.48 | 0.014 (0.879) | 0.30 / −0.009 | 1.01 |
Darunavir (DRV) — molecular weight = ~548 g/mol | ||||
DRV_0 (wt) | 1310.9 (1842.30) | 0.692 (0.269) | −1.31 / −0.59 | 0.83 |
DRV_1 (major/minor) | 1570.52 | 0.667 (0.635) | 3.54 / 1.91 | 1.09 |
DRV_2 (major) | 1636.82 | 0.521 (0.765) | −0.13 / −0.06 | 1.07 |