Molecular Dynamics Simulations of A27S and K120A Mutated PTP1B Reveals Selective Binding of the Bidentate Inhibitor

Table 1

Binding free energies (kcal/mol) and the individual energetic terms for the systems of WT, A27S, and K120A using the MM-PBSA method.

Energetic terms	WT	A27S	K120A
	-47.55 ± 0.27	-43.26 ± 0.21	-46.12 ± 0.21
	-87.26 ± 0.19	-82.48 ± 0.54	-70.1 ± 0.22
	78.4 ± 0.23	75.38 ± 0.25	63.45 ± 0.19
	-33.23 ± 0.09	-31.73 ± 0.08	-32.61 ± 0.12
	57.05 ± 0.08	55.07 ± 0.12	55.93 ± 0.09
	102.22 ± 0.26	98.72 ± 0.29	86.77 ± 0.24
ΔH	-32.6 ± 0.22	-27.03 ± 0.25	-29.45 ± 0.27
-ΔTS	24.57 ± 0.39	22.16 ± 0.39	22.61 ± 0.4
	-8.03 ± 0.32	-4.86 ± 0.33	-6.84 ± 0.34
	−7.33	−5.37 (TCPTP)

= + + . binding free energy was calculated by ≈ RT ln .