. 2013 Sep 13;4(11):1085–1090. doi: 10.1021/ml400269v

Table 1. Calculated Interaction Energies (E_int,total) and Their Dispersion (E_int,disp) Components (E_int,disp = E_int,total – E_int,HF) in kcal/mol between Ligand and Tyr137 and Tyr48 in FimH, Based on the Crystal Structures.

graphic file with name ml-2013-00269v_0008.jpg

Half-open orientation of Tyr48 in crystals of ligand-free FimH soaked with 2OH (entry 4auy).

No crystal structure available, calculations were performed on the structures in complex with 1OMe by substituting the terminal OMe group by OH and on the structures in complex with 2OH by substituting the terminal OH group by OMe.

Table 1. Calculated Interaction Energies (Eint,total) and Their Dispersion (Eint,disp) Components (Eint,disp = Eint,total – Eint,HF) in kcal/mol between Ligand and Tyr137 and Tyr48 in FimH, Based on the Crystal Structures.

Table 1. Calculated Interaction Energies (E_int,total) and Their Dispersion (E_int,disp) Components (E_int,disp = E_int,total – E_int,HF) in kcal/mol between Ligand and Tyr137 and Tyr48 in FimH, Based on the Crystal Structures.