Table 5.
The cross-docking results.
| Receptor | Ligand | Structure | Glide Score | RMSD 2 |
|---|---|---|---|---|
| CCR2 | 5T1A | 6GPS 1 | −8.281 3 | 1.11 |
| 6GPX | −5.383 3 | 4.39 | ||
| 6GPS | 6GPX | −9.028 3 | 0.39 | |
| 5T1A | −3.940 3 | 9.94 | ||
| 6GPX | 6GPS | −8.378 3 | 0.69 | |
| 5T1A | −4.919 3 | 10.00 | ||
| CCR5 | 4MBS | 6AKX | −8.834 4 | 0.54 |
| −8.646 3 | 1.1 | |||
| 6AKY | −7.980 4 | 0.74 | ||
| −8.912 3 | 0.61 | |||
| 6MET | −5.214 4 | 2.25 | ||
| 6MEO | −6.025 4 | 2.51 | ||
| 5UIW | −5.940 4 | 3.98 | ||
| 7O7F | −5.464 4 | 4.53 | ||
| 7F1T | −5.126 4 | 4.55 | ||
| 7F1Q | −2.975 4 | 4.73 | ||
| 7F1R | −3.754 4 | 5.78 | ||
| 7F1S | −3.735 4 | 6.73 | ||
| 6MEO | 6AKX | −11.31 4 | 7.89 | |
| 6AKY | −7.833 4 | 8.33 | ||
| 4MBS | −12.929 4 | 8.95 | ||
| 7F1Q | −8.798 4 | 9.36 | ||
| 6MET | −7.165 4 | 9.74 | ||
| 5UIW | −10.527 4 | 10.12 | ||
| 7F1R | −6.731 4 | 10.45 | ||
| 7F1S | −7.995 4 | 10.67 | ||
| 7O7F | −7.963 4 | 10.84 | ||
| 7F1T | −6.738 4 | 12.23 | ||
| 7O7F | 5UIW | −6.550 4 | 3.69 | |
| 6MEO | −7.851 4 | 5.14 | ||
| 4MBS | −7.643 4 | 5.63 | ||
| 6MET | −6.414 4 | 6.26 | ||
| 6AKY | −7.268 4 | 7.09 | ||
| 6AKX | −7.223 4 | 7.18 | ||
| 7F1Q | −6.037 4 | 7.48 | ||
| 7F1T | −7.108 4 | 8.29 | ||
| 7F1R | −6.983 4 | 8.79 | ||
| 7F1S | −7.329 4 | 13.03 | ||
| 6AKX | 4MBS | −8.501 4 | 0.89 | |
| 6AKY | −8.325 4 | 0.49 | ||
| 6AKY | 4MBS | −8.716 4 | 0.73 | |
| 6AKX | −8.282 4 | 1.04 |
1 results with the lowest values of RMSD were bolded, 2 computed for heavy atoms with respect to the crystal structure, 3 computed using the extra precision (XP) mode, 4 computed using the standard precision (SP) mode.