Table 1. SEQ17 cross-docking into apo conformations with receptor side-chains.
| Rank (RMSD < = 2.5 A) | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| SEQ17 | Number of | Rigid Cross Docking | Flexible Cross Docking | |||||||
| Ligand | Receptor | |||||||||
| holo | apo | Rot. Bonds | Flexible side-chains | Rot. χ angles | Vina | ADFR | Vina | ADFR | ΔScore (Vina) | ΔScore (ADFR) |
| 1IT8 | 1IQ8 | 1 | 6 | 11 | 1 | 1 | 1 | 0.1 | 0.711 | |
| 1K4H | 1PUD | 5 | 9 | 19 | 1 | 1 | 0.0 | 1.675 | ||
| 1GX9 | 1BSQ | 5 | 11 | 27 | 1 | 1.916 | ||||
| 2H8H | 1FMK | 4 | 8 | 16 | 1 | 0.054 | ||||
| 3JRX | 2HJW | 6 | 12 | 30 | 1 | 1 | 0.3 | 0.607 | ||
| 1Z6P | 2GPN | 7 | 8 | 24 | 9 | 2 | 0.318 | |||
| 1AQ1 | 1HCL | 2 | 9 | 22 | 2 | 1.512 | ||||
| 1QKJ | 2BGT | 8 | 9 | 24 | 3 | 0.763 | ||||
| 1LNM | 1KXO | 3 | 12 | 27 | 4 | 3 | 0.2 | 0.644 | ||
| 1IKG | 3PTE | 13 | 14 | 28 | 3 | 1 | 14 | 0.1 | 2.314 | |
| 1C1H | 1DOZ | 8 | 12 | 31 | 14 | 3.342 | ||||
| 3ERK | 1ERK | 4 | 8 | 20 | 14 | 2.114 | ||||
| 1RBP | 1BRQ | 6 | 8 | 18 | 6 | 1.9 | ||||
| 1BR5 | 1RTC | 7 | 7 | 16 | ||||||
| 1YXT | 1XQZ | 6 | 11 | 27 | ||||||
| 1ZG3 | 1ZHF | 4 | 8 | 18 | ||||||
| 2A9K | 2A78 | 16 | 13 | 36 | ||||||
The table lists the PDB IDs for the 17 apo and holo structure pairs in the dataset, the number of rotatable bonds in the ligand, the number of flexible receptor side-chains and the corresponding number of rotatable χ angles. Ranks for solutions with RMSD less than 2.5Å are reported. Empty cells denote no solution found within this RMSD cutoff.