Table 3.

Average distance (in Å) between 1–3 and loop 1 of the MTHFD isoforms during the 200 ns MD simulations, along with their reported IC₅₀ values.

Entry	MTHFD1		MTHFD2		MTHFD2L
	Avg. distance (Å) with Loop 1 (Arg250)	IC50 (nM)	Avg. distance (Å) Loop 1 (Arg278)	IC50 (nM)	Avg. distance (Å) with Loop 1 (Tyr292)	IC50 (nM)
1 (Tetrazole)	7.50	0.5	6.37	11	5.73	27
2 (Glutamic acid)	9.52	89	7.97	254	8.31	126
3 (Glutamic acid)	16.75	16	7.46	47	9.31	47