Table 1.
Docking results
| RANK | Energy | RMSD (Å)a | Cofactor distance (Å)b | |
|---|---|---|---|---|
| Rigid-body docking FNR/Fd | 1 | −68.5 | 14.8 (20.7) | 5.6 |
| 46 | −52.8 | 14.6 (4.3) | 6.2 | |
| 253 | −40.4 | 2.2 (15.0) | 6.9 | |
| 406 | −36.4 | 13.7 (4.5) | 6.4 | |
| 553 | −34.0 | 2.4 (13.9) | 4.3 | |
|
| ||||
| Dock/ref FNR/Fd | 1 | −79.1 | 14.8 | 6.4 |
| 2 | −64.9 | 15.0 | 7.4 | |
| 3 | −63.8 | 9.1 | 5.0 | |
| 102 | −49.3 | 2.4 | 7.9 | |
|
| ||||
| Dock/ref FNR K72E/Fd | 1 | −57.0 | 15.1 | 6.8 |
| 49 | −39.6 | 2.3 | 7.5 | |
|
| ||||
| Dock/ref FNR K75E/Fd | 1 | −53.9 | 15.1 | 7.1 |
| 213 | −19.0 | 3.0 | 8.7 | |
|
| ||||
| Dock/ref FNR/Fld | 1 | −52.4 | 5.9c | 4.2 |
| 4 | −47.9 | 4.0c | 4.0 | |
a
RMSD for ligand Cα atoms with respect to the equivalent ones in Anabaena FNR/Fd X-ray structure (in brackets, RMSD from maize X-ray structure).
b
Minimal interatomic distance between cofactors
c
RMSD from CPR X-ray structure.