Table 3.
Statistics of the top 3 Act-EF34 – palladin clusters obtained with HADDOCK
| Cluster | Haddock scorea | Nb | RMSD-Eminc | EvDWd | Eelecd | EAIRe | Edesolvf |
|---|---|---|---|---|---|---|---|
| 1 | −79.6 (4.6) | 12 | 0.9 (0.5) | −43 (4) | −110 (17) | 62 (29) | −21 (3) |
| 2 | −58.0 (1.4) | 7 | 7.1 (0.2) | −42 (5) | −41 (16) | 49 (19) | −12 (3) |
| 3 | −57.6 (6.5) | 5 | 7.5 (0.2) | −40 (3) | −57 (19) | 47 (28) | −11 (5) |
a
Final HADDOCK score calculated as the weighted sum of: 0.2*Eelec + 1.0*EvDW + 1.0*Edesolv + 0.1*EAIR.
b
Number of structures in a given cluster.
c
Overall backbone RMSD from the lowest energy structure.
d
The intermolecular energies (kcal mol−1) were calculated with the OPLS (Optimized Potentials for Liquid Simulations) parameters using a 8.5 Å cut-off.
e
HADDOCK ambiguous interaction restraint (AIR) energy (kcal mol−1)
f
The desolvation energy is calculated using the atomic desolvation parameter by Fernandez-Recio et al.74