Table 4. The BFE (kcal/mol) Values Obtained from Computational Alanine Scanning (ΔGmmgbsaala-scan) Approach for Major Energy Contributing Residues.
| compd 3 |
compd 4 |
compd 5 |
|||||||
|---|---|---|---|---|---|---|---|---|---|
| residue | ΔGwild | ΔGala | ΔGmmgbsaala-scan | ΔGwild | ΔGala | ΔGmmgbsaala-scan | ΔGwild | ΔGala | ΔGmmgbsaala-scan |
| M231 | –1.87 ± 0.4 | –1.25 ± 0.2 | –0.62 ± 0.2 | –2.48 ± 0.4 | –0.89 ± 0.3 | –1.59 ± 0.1 | –2.11 ± 0.4 | –1.83 ± 0.4 | –0.28 ± 0.0 |
| V253 | –1.92 ± 0.1 | –0.89 ± 0.3 | –1.03 ± 0.0 | –1.67 ± 0.1 | –1.24 ± 0.2 | –0.43 ± 0.0 | –1.66 ± 0.3 | –1.40 ± 0.3 | –0.26 ± 0.0 |
| L267 | –1.61 ± 0.4 | –0.74 ± 0.2 | –0.87 ± 0.2 | –1.85 ± 0.0 | –1.18 ± 0.2 | –0.67 ± 0.0 | –1.90 ± 0.4 | –0.82 ± 0.2 | –1.08 ± 0.2 |
| F270 | –3.22 ± 0.3 | –0.98 ± 0.3 | –2.24 ± 0.0 | –3.32 ± 0.1 | –1.05 ± 0.3 | –2.27 ± 0.0 | –3.43 ± 0.1 | –0.97 ± 0.1 | –2.46 ± 0.0 |