TABLE 4. Binding Energies (E_b) and Binding Energy Differences (ΔE_b) with Respect to WT-Tyr234 for Model D and Model E and Their Mutations^a,^b.

	Model D		Model E
Tyr234	E b	Δ E b	E b	Δ E b	EC50​8
4-Me-Phe	16.9	0.7	16.9	2.9	1.13 ± 0.05
mTyr	16.7	0.5	14.4	0.4	7.42 ± 0.32
WT	16.2		14.0		1.24 ± 0.05
Phe	15.6	-0.6	12.6	-1.4	10.22 ± 0.08
4-F-Phe	12.8	-3.4	13.3	-0.6	4.11 ± 0.2
F3-Phe	8.6	-7.6	9.1	-4.9	NR
Cha	6.6	-9.6	6.5	-7.5	NR
F5-Phe	4.3	-11.6	7.3	-6.7	NR

^aBinding energies in kcal/mol. EC₅₀ in μM.

^bExperimental EC₅₀ from ref 8; NR indicates no response.