Energy components (kcal/mol) | WT-PLY | S254A-PLY | W278A-PLY | L447A-PLY |
---|---|---|---|---|
ΔEele | −45.35 ± 8.71 | −36.06 ± 6.85 | −39.58 ± 9.26 | −42.38 ± 9.93 |
ΔEvdw | −43.61 ± 3.06 | −38.08 ± 2.65 | −38.43 ± 4.03 | −42.51 ± 3.42 |
ΔEMM | −88.96 ± 8.75 | −74.14 ± 6.69 | −78.02 ± 7.26 | −84.89 ± 9.64 |
ΔGele,sol | −0.00 ± 0.00 | −0.00 ± 0.00 | −0.00 ± 0.00 | −0.00 ± 0.00 |
ΔGnonpolar,sol | 67.15 ± 7.63 | 57.95 ± 5.31 | 59.73 ± 5.85 | 67.50 ± 7.93 |
ΔGsol | 74.93 ± 7.75 | 64.51 ± 5.35 | 62.80 ± 5.98 | 79.93 ± 7.92 |
ΔGele,sol + ΔEele | −45.35 ± 6.50 | −36.06 ± 2.81 | −39.58 ± 5.69 | −42.38 ± 6.94 |
ΔGnonpolar +ΔEvdw | 23.54 ± 1.23 | 19.87 ± 1.08 | 21.30 ± 2.31 | 24.99 ± 3.54 |
ΔGtotal | −21.81 ± 4.28 | −16.19 ± 3.86 | −18.29 ± 3.25 | −17.39 ± 3.67 |
-TΔS | 5.62 ± 1.43 | 5.22 ± 1.81 | 6.05 ± 2.09 | 5.99 ± 2.31 |
ΔGbind | −16.19 ± 2.03 | −10.97 ± 2.36 | −12.24 ± 1.98 | −11.40 ± 2.33 |
KA | 4.57 | 3.54 | 3.67 | 4.01 |