Table 3. The polar interactions between inhibitors and the key residues (kcal/mol).
Inhibitors | Residues | Polar interaction (Wild) | Polar interaction (R126A) |
8ca | R78 | −5.93±0.45 | −6.20±0.38 |
R106 | −10.21±0.47 | −14.12±0.24 | |
R126 | −21.96±0.72 | −0.10±0.05 | |
F8A | R78 | −6.08±0.31 | −6.99±0.41 |
R106 | −8.01±0.52 | −13.30±0.47 | |
R126 | −20.01±0.66 | −0.01±0.07 | |
I4A | R78 | −7.56±0.35 | −6.45±0.28 |
R106 | −10.43±0.42 | −14.78±0.31 | |
R126 | −23.26±0.51 | −0.05±0.04 |