TABLE 4.

Binding free energies calculated using the MM/GBSA approach

Binding complex	Energy componentsa,b
	ΔEele	ΔEvdW	ΔGGB	ΔGSA	ΔGbindb
RfxMCR‒M-CoA	253.70 ± 9.48	−60.91 ± 4.60	−260.58 ± 8.57	−9.97 ± 0.45	−77.76 ± 4.40
RfxMCR(N)c‒MSA	42.57 ± 2.31	−7.35 ± 3.21	−50.14 ± 1.77	−1.83 ± 0.52	−16.75 ± 2.54
RfxMCR(C)d‒MSA	34.69 ± 4.25	−7.36 ± 2.64	−36.86 ± 3.50	−2.17 ± 0.59	−11.69 ± 2.14

^a Energies are in kilocalories per mole.

^b ΔG_bind ≈ ΔE_ele + ΔE_vdW + ΔG_GB + ΔG_SA.

^c RfxMCR(N) represents that the NADP⁺–MSA-bound at the N-terminal SDR1–2 domains of full-length RfxMCR.

^d RfxMCR(C) represents that the NADPH–MSA-bound at the C-terminal SDR3–4 domains of full-length RfxMCR.