Table 1.
Conformational states in the favourable trajectory from the edge of the binding funnel I9 or I30 to M21 near the bottom of the funnel
|
Node ID (Figure 2) |
IRMSD | LRMSD | fnat | fnonnat |
OPUS-PSP [27] |
|---|---|---|---|---|---|
| 9 (59b.pdb) |
4.41 |
15.43 |
0.22 |
0.78 |
-335.113 |
| or |
|
|
|
|
|
| 30 (99c.pdb) |
4.01 |
14.81 |
0.25 |
0.77 |
-385.907 |
| 20 (79a.pdb) |
2.95 |
10.60 |
0.42 |
0.60 |
-441.811 |
| 22 (80c.pdb) |
1.88 |
5.53 |
0.61 |
0.42 |
-405.242 |
| 21 (80a.pdb) | 1.41 | 3.14 | 0.67 | 0.31 | -406.366 |
Interface RMSD (IRMSD), ligand RMSD (LRMSD), number of native contacts (fnat), number of non-native contacts (fnonnat) and OPUSPSP energy values are reported. The first four values were computed comparing with the native complex structure.