Table 1.
Predicted lowest-energy protein structures for wild-type and mutant receptors in the apo and ligand-bound forms
| Mutations | Lowest-energy CCR5 conformations |
||||
| Apo | MVC | PF | APL | TAK | |
| Wild-type | wt1 | wt7 | wt7 | wt7 | wt10 |
| F109Y | wt3 | wt5 | wt5 | wt5 | wt3 |
| F112A | wt1 | wt5 | wt5 | wt5 | wt3 |
| Q194A | wt1 | wt5 | wt5 | wt5 | wt4 |
| Y251F | wt1 | wt2 | wt22 | wt4 | wt3 |
| D276A | wt1 | wt2 | wt7 | wt3 | wt2 |
| Q277A | wt1 | wt5 | wt5 | wt5 | wt3 |
| W86A | wt1 | wt7 | wt7 | wt7 | wt3 |
| A90H | wt3 | wt10 | wt5 | wt10 | wt3 |
| T105A | wt1 | wt2 | wt6 | wt6 | wt3 |
| Y108A | wt3 | wt2 | wt22 | wt5 | wt22 |
| F109A | wt1 | wt5 | wt7 | wt7 | wt3 |
| I198A | wt1 | wt5 | wt5 | wt5 | wt25 |
| Y251A | wt2 | wt3 | wt5 | wt5 | wt3 |
| Q280A | wt3 | wt5 | wt7 | wt7 | wt7 |
| E283A | wt3 | wt3 | wt22 | wt22 | wt3 |
Ligands used are Maraviroc (MVC), PF-232798 (PF), Aplaviroc (APL), and Tak-779 (TAK). This shows that a single mutation can dramatically affect the binding site.