TABLE 3

The binding free energy of VBS binding with WT-PLY and mutants based on the calculations, and the binding constants (KA) (1 × 105) l⋅mol−1 of the PLY-VBS complexes systems gained from the fluorescence-quenching method

Energy components (kcal/mol)WT-PLYS254A-PLYW278A-PLYL447A-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,sol67.15 ± 7.6357.95 ± 5.3159.73 ± 5.8567.50 ± 7.93
ΔGsol74.93 ± 7.7564.51 ± 5.3562.80 ± 5.9879.93 ± 7.92
ΔGele,sol + ΔEele−45.35 ± 6.50−36.06 ± 2.81−39.58 ± 5.69−42.38 ± 6.94
ΔGnonpolar +ΔEvdw23.54 ± 1.2319.87 ± 1.0821.30 ± 2.3124.99 ± 3.54
ΔGtotal−21.81 ± 4.28−16.19 ± 3.86−18.29 ± 3.25−17.39 ± 3.67
-TΔS5.62 ± 1.435.22 ± 1.816.05 ± 2.095.99 ± 2.31
ΔGbind−16.19 ± 2.03−10.97 ± 2.36−12.24 ± 1.98−11.40 ± 2.33
KA4.573.543.674.01