| Vpocketa (Å3) | AllosCommb | ΔΔG score / ΔSc (kcal/mol) | RMSd (Å) |
---|---|---|---|---|
Indinavir (IDV) — molecular weight = ~614 g/mol | ||||
IDV_0 (major/minor) | 1929.67 (1863.57) | 0.989 (0.745) | −1.37 / −1.18 | 1.14 |
IDV_1 (major/minor) | 1884.57 | 0.770 (0.825) | 4.32 / −0.45 | 1.09 |
IDV_2 (major/minor) | 1769.62 | 0.518 (0.468) | 2.14 / 0.72 | 1.04 |
Lopinavir (LPV) — molecular weight = ~629 g/mol | ||||
LPV_0 (wt) | 1659.68 (2201.32) | 0.696 (0.257) | 0.13 / 0.34 | 0.88 |
LPV_1 (major/minor) | 1872.66 | 0.590 (0.547) | 4.53 / 0.58 | 1.0 |
LPV_2 (major/minor) | 1867.24 | 0.665 (0.452) | 1.51 / −0.15 | 0.98 |
LPV_3 (major/minor) | 1781.42 | 0.8 (0.646) | 4.28 / 1.47 | 1.06 |
LPV_4 (major/minor) | 2029.70 | 0.769 (0.646) | 1.51 / 0.48 | 1.08 |
LPV_5 (minor) | 2051.45 | 0.167 (0.944) | 1.28 / 0.62 | 1.08 |
LPV_6 (minor) | 2034.89 | 0.385 (0.944) | 2.27 / 0.78 | 1.08 |