TABLE 2.
Structural statistics of the selected cluster consisting of HADDOCK conformers 2–5 and 7 (chosen as representative model of FKBP38(35–153)·Bcl-2(3–207) complex)
The root mean square deviation (r.m.s.d.) values correspond to the backbone deviations in FKBP38(35–153) when Bcl-2(3–207) is superposed (boldface) or in Bcl-2(3–207) when FKBP38(35–153) is superposed (italic). BSA, buried surface area; vdW, van der Waals; elec, electrostatic.
| Conformer | Backbone r.m.s.d. |
Intermolecular energies |
BSA | |||||||
|---|---|---|---|---|---|---|---|---|---|---|
| 2 | 3 | 4 | 5 | 7 | Total | van der Waals | Electrostatic | AIRs | ||
| Å | kcal/mol | Å2 | ||||||||
| 2 | 2.73 | 2.86 | 1.74 | 2.24 | −298.2 | −31.0 | −267.1 | 0.031 | 922 | |
| 3 | 4.89 | 3.86 | 2.06 | 4.08 | −268.2 | −33.1 | −235.1 | 0.012 | 982 | |
| 4 | 3.21 | 3.74 | 3.03 | 1.66 | −237.3 | −34.1 | −203.3 | 0.040 | 894 | |
| 5 | 5.68 | 3.30 | 3.99 | 2.78 | −249.4 | −31.2 | −218.2 | 0.019 | 849 | |
| 7 | 2.62 | 5.15 | 2.13 | 4.71 | −251.5 | −29.8 | −221.7 | 0.015 | 810 | |
| Average | r.m.s.d. = 2.70 ± 0.81; r.m.s.d. = 3.94 ± 1.15 | Etotal = −260.9 ± 23.6; EvdW = −31.8 ± 1.7; Eelec = −229.1 ± 24.1; EAIRs = 0.023 ± 0.012; BSA = 897 ± 66 | ||||||||