Table 1.
Binding energy scores (Ebind) evaluated from X-Score along with corresponding RMSDs of the ligand (RMSDligand) and protein side chain positions in the binding site (RMSDsidechain) of the lowest energy docked pose for various CVN mutants are shown. Higher negative values indicate a higher binding affinity prediction.
| Protein | RMSDligand (Å) | RMSDside chain (Å) | X-Score Ebind (kcal/mol) | Experimental Kd |
|---|---|---|---|---|
| P51Gm4CVN | 0.19 | 0.189 | −7.58 | low μM |
| CVN(mutDB) | 0.38 | 1.866 | −4.68 | no binding (49) |
| E41A | 0.74 | 1.155 | −6.7 | 541 ± 118 μM |
| E41G | 0.82 | 1.261 | −6.82 | 389 ± 73 μM |
| N42A | 1.08 | 1.808 | −5.37 | no binding |
| T57A | 0.99 | 1.08 | −6.46 | low mM |
| R76A | 1.06 | 1.036 | −6.9 | NA |
| Q78G | 0.98 | 0.845 | −6.85 | NA |
| N53S | 0.88 | 1.365 | −7.06 | low μM |