Table 4. Binding free energy (kcal/mol) calculation of mutant complexes C2, C3 and C5.

Interactions	PGAM1- C2 R191A	PGAM1- C2 Y92A	PGAM1- C2 F22A	PGAM1- C3 R191A	PGAM1- C3 Y92A	PGAM1- C3 F22A	PGAM1- C5 R191A	PGAM1- C5 Y92A	PGAM1- C5 F22A
ΔGvdW	−35.62 ± 0.27	−33.90 ± 0.23	−33.50 ± 0.24	−41.48 ± 0.18	−38.57 ± 0.17	−38.53 ± 0.17	−35.22 ± 0.33	−33.16 ± 0.30	−32.08 ± 0.28
ΔGele	−11.10 ± 0.29	−19.35 ± 0.29	−19.11 ± 0.28	−8.63 ± 0.29	−19.58 ± 0.34	−20.77 ± 0.35	−4.13 ± 0.29	−12.60 ± 0.44	−14.51 ± 0.51
ΔGGB	20.83 ± 0.28	25.11 ± 0.30	24.63 ± 0.28	20.22 ± 0.20	27.04 ± 0.23	26.99 ± 0.24	13.04 ± 0.20	17.98 ± 0.29	19.41 ± 0.31
ΔGsurf	−4.81 ± 0.02	−4.82 ± 0.02	−4.64 ± 0.02	−4.96 ± 0.01	−4.83 ± 0.01	−4.72 ± 0.01	−4.75 ± 0.04	−4.60 ± 0.03	−4.40 ± 0.04
ΔGgas	−46.72 ± 0.28	−53.65 ± 0.31	−52.61 ± 0.31	−50.11 ± 0.34	−58.15 ± 0.35	−59.31 ± 0.34	−39.35 ± 0.53	−45.76 ± 0.67	−46.60 ± 0.71
ΔGsolv	16.01 ± 0.28	20.28 ± 0.30	19.98 ± 0.28	15.25 ± 0.20	22.21 ± 0.23	22.27 ± 0.24	8.28 ± 0.21	13.38 ± 0.27	15.00 ± 0.29
T ΔS	−22.62 ± 0.84	−22.62 ± 0.84	−22.62 ± 0.84	−20.23 ± 1.26	−20.23 ± 1.26	−20.23 ± 1.26	−24.62 ± 1.15	−24.62 ± 1.15	−24.62 ± 1.15
W ΔGtotal	−37.11 ± 0.36	−37.11 ± 0.36	−37.11 ± 0.36	−41.53 ± 0.39	−41.53 ± 0.39	−41.53 ± 0.39	−36.79 ± 0.62	−36.79 ± 0.62	−36.79 ± 0.62
M ΔGtotal	−30.70 ± 0.29	−33.37 ± 0.34	−32.62 ± 0.34	−34.86 ± 0.25	−35.94 ± 0.41	−37.03 ± 0.40	−31.06 ± 0.56	−32.37 ± 0.55	−31.59 ± 0.57
ΔΔGbind	−6.41 ± 2.52	−3.74 ± 1.40	−4.49 ± 1.08	−6.67 ± 4.26	−5.58 ± 1.49	−4.49 ± 1.44	−5.72 ± 2.90	−4.41 ± 2.58	−5.19 ± 1.72

Notes.

T ΔS

The entropy changes

W ΔG_total

Binding free energy of Wild type complex

M ΔG_total

Binding free energy of Mutant complex

ΔΔG_bind

Difference in mutant and wild type energy values