TABLE 1. Binding Energies (E_b) and Binding Energy Differences (ΔE_b) with Respect to WT-Tyr153 for Model A and Its Mutations. N-H···A Hydrogen Bond Distances and Angles, Where the Acceptor A Can Be Either Oxygen or Fluorine^a.

	Model A
Tyr153	E b	Δ E b	d H···A	d N···A	∠NHA	EC50​8
WT	5.8		2.10	3.09	161	1.15 ± 0.03
4-MeO-Phe	6.0	0.2	2.03	3.03	163	6.6 ± 0.27
4-F-Phe	3.5	-2.3	2.14	3.11	158	19.7 ±1.22
F5-Phe	1.8	-4.0	2.29	3.26	158	>500
4-Me-Phe	1.7	-4.1				18.2 ± 0.48
mTyr	0.7	-5.1				>500

^aBinding energies in kcal/mol. Distances in Å. Angles in deg. EC₅₀ in μM. Experimental EC₅₀s from ref 8.