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. Author manuscript; available in PMC: 2009 Mar 2.
Published in final edited form as: J Phys Chem B. 2006 Dec 28;110(51):26313–26319. doi: 10.1021/jp063762a

TABLE 2. Binding Energies (Eb) and Binding Energy Differences (ΔEb) with Respect to WT-Tyr143 for Model B and Its Mutations. N-H···A Hydrogen Bond Distances and Angles, Where the Acceptor A Can Be Either Oxygen or Fluorinea.

Model B
Tyr143 E b Δ E b d H···A d N-A ∠NHA EC50​8
WT 13.3 1.69 2.75 168 1.15 ± 0.03
4-MeO-Phe 12.9 -0.4 1.70 2.72 158 NR
4-F-Phe 9.5 -3.8 1.78 2.77 156 NR
mTyr 2.1 -11.2 NR
a

Binding energies in kcal/mol. Distances in Å. Angles in deg. EC50 in μM. Experimental EC50s from ref 8; NR indicates no response.