Table 1 Calculated MM-GB/PBSA binding energies and corresponding standard deviations (kcal/mol) for the studied SSRs complexes.
Complexes | ΔEvdW | ΔEele | ΔGGB | ΔGPB | ΔGSA(GB) | ΔGSA(PB) | ΔGGBSA | ΔGPBSA |
|---|---|---|---|---|---|---|---|---|
Cre/loxP | − 533.3 ± 16.6 | − 28,163.6 ± 274.2 | 28,110.2 ± 266.9 | 27,973.5 ± 266.1 | − 75.8 ± 1.4 | − 57.5 ± 0.6 | − 662.6 ± 31.4 | − 781 ± 29.2 |
Dre/rox | − 461.3 ± 15 | − 21,026.5 ± 295 | 21,087.2 ± 282.1 | 20,962.0 ± 281.7 | − 65.1 ± 1.6 | − 51.4 ± 0.9 | − 465.7 ± 33.8 | − 577.2 ± 28.3 |
mCreK/loxP | − 494.9 ± 14.3 | − 27,939.3 ± 337.8 | 27,873.7 ± 336.2 | 27,716.1 ± 331.1 | − 72.1 ± 1.5 | − 54.7 ± 0.9 | − 632.6 ± 26.6 | − 772.9 ± 24.4 |
mCreK/rox | − 519.3 ± 16.2 | − 27,065.7 ± 286.6 | 27,003.1 ± 283.5 | 26,886.9 ± 288.9 | − 75.6 ± 1.7 | − 56.9 ± 0.8 | − 657.5 ± 27.4 | − 785.0 ± 26.1 |
mCre1/rox | − 510.0 ± 25.5 | − 27,428.3 ± 330.7 | 27,388.7 ± 331 | 27,212.2 ± 334.8 | − 72.1 ± 2.3 | − 55.4 ± 1.3 | − 621.7 ± 24.8 | − 781.5 ± 23.8 |
mCre2/rox | − 515.7 ± 14.7 | − 27,388.9 ± 290.4 | 27,358.3 ± 283 | 27,189.1 ± 288.1 | − 72.8 ± 1.3 | − 56.3 ± 0.8 | − 619.1 ± 29.8 | − 771.8 ± 33.4 |
mCre3/rox | − 530.3 ± 16.5 | − 28,623.0 ± 235.1 | 28,565.3 ± 223.5 | 28,392.1 ± 227.1 | − 74.9 ± 1.5 | − 56.6 ± 0.7 | − 663.1 ± 34.8 | − 818.0 ± 31.6 |
mCre4/rox | − 542.3 ± 12.9 | − 28,998.7 ± 289.4 | 28,939.4 ± 279.5 | 28,799.2 ± 281.9 | − 76.1 ± 1.2 | − 57.1 ± 0.6 | − 677.8 ± 30.3 | − 798.8 ± 26.1 |
