Table 4.
Holo structure rigid re‐docking result of SEQ17 dataset by vina
| Holo | Apo | Score of crystal pose in holo (kcal/mol) | Score of best‐scoring pose in re‐docking (kcal/mol) | RMSD of best‐scoring pose | Rank of lowest RMSD pose with RMSD < 2.0 |
|---|---|---|---|---|---|
| 1IT8 | 1IQ8 | −8.02 | −8.6 | 0.30 | 1 |
| 1K4H | 1PUD | −6.50 | −8.0 | 1.06 | 1 |
| 1GX9 | 1BSQ | −7.00 | −8.7 | 3.36 | 3 |
| 2H8H | 1FMK | −10.05 | −11.3 | 1.36 | 1 |
| 3JRX | 2HJW | −12.96 | −13.1 | 0.89 | 1 |
| 1Z6P | 2GPN | −8.56 | −10.5 | 0.59 | 1 |
| 1AQ1 | 1HCL | −13.26 | −13.4 | 0.31 | 1 |
| 1QKJ | 2BGT | −8.03 | −9.0 | 0.89 | 1 |
| 1LNM | 1KXO | −12.48 | −13 | 0.41 | 1 |
| 1IKG | 3PTE | −7.20 | −8.1 | 0.96 | 1 |
| 1C1H | 1DOZ | −12.81 | −13.6 | 0.60 | 1 |
| 3ERK | 1ERK | −8.04 | −8.4 | 1.41 | 1 |
| 1RBP | 1BRQ | −8.84 | −9.8 | 0.69 | 1 |
| 1BR5 | 1RTC | −6.23 | −7.7 | 1.62 | 1 |
| 1YXT | 1XQZ | −2.94 | −9.1 | 1.27 | 1 |
| 1ZG3 | 1ZHF | −6.06 | −7.2 | 5.56 | 5 |
| 2A9K | 2A78 | −9.80 | −11.2 | 1.02 | 1 |
| Total | 17 (100%) |