Table 4.
Self-docking results.
| Receptor | PDB ID | Resolution [Å] | Ligand | Small-Molecule Ligand | Glide Score | RMSD 1 |
|---|---|---|---|---|---|---|
| CCR2 | 5T1A | 2.81 | BMS-681 | yes | −7.777 2 | 0.96 |
| 6GPS | 3.30 | MK-0812 | yes | −7.933 2 | 0.46 | |
| 6GPX | 2.70 | MK-0812 | yes | −9.103 2 | 0.25 | |
| CCR5 | 4MBS | 2.71 | maraviroc | yes | −9.026 3 | 0.78 |
| −9.004 2 | 0.74 | |||||
| 5UIW | 2.20 | 5P7-CCL5 | no | −9.494 3 | 4.19 | |
| 6AKX | 2.80 | compound 21 | yes | −7.102 3 | 0.55 | |
| −7.79 2 | 1.19 | |||||
| 6AKY | 2.80 | compound 34 | yes | −8.961 3 | 0.36 | |
| −9.002 2 | 0.29 | |||||
| 6MEO | 3.90 | HIV-1 envelope spike | no | −9.433 3 | 10.13 | |
| 6MET | 4.50 | HIV-1 envelope spike | no | −5.863 3 | 5.22 | |
| 7F1Q | 2.90 | MIP-1α and Gi | no | −4.898 3 | 7.70 | |
| 7F1R | 3.00 | RANTES and Gi | no | −6.900 3 | 7.83 | |
| 7F1S | 2.80 | apo receptor in complex with Gi | no | — | — | |
| 7F1T | 2.60 | MIP-1α | no | −7.149 3 | 4.36 | |
| 7O7F | 3.15 | [6P4]CCL5 | no | −7.875 3 | 7.34 | |
| CCR6 | 6WWZ | 3.34 | CCL20 | no | −9.275 3 | 6.78 |
1 computed for heavy atoms with respect to the PDB structure, 2 computed using the extra precision (XP) mode, 3 computed using the standard precision (SP) mode.