Table I.

Binding Free Energies Computed by the MM-GBSA Method upon Binding of the First, Second, and Third 2-OG Toward the Binding Pocket of Chain A, B, and C of P_II Protein (Unit: kcal mol⁻¹)

Energy terms	PIIOG1	PIIOG2	PIIOG3
ΔGele	−295.3	−344.0	−236.4
ΔGvdw	−2.6	−2.7	−4.2
ΔGMMa	−297.9	−346.7	−240.6
ΔGnp	−2.7	−2.7	−2.7
ΔGGB	226.4	277.4	181.8
ΔGsolvb	223.7	274.7	179.0
ΔGbindingc	−74.1	−72.0	−61.6

^aΔG_MM = ΔG_ele + ΔG_vdw.

^bΔG_solv = ΔG_np + ΔG_GB.

^cΔG_binding= ΔG_MM + ΔG_solv.