Table 1. Energy values (in kcal/mol) of the minima points of affinity grids regions corresponding to HBPs in the A–A′ binding site of TTR:T4 complex after removing T4 and water molecules (see materials and methods section for details).
HBP1-HBP1′ | HBP2-HBP2′ | HBP3-HBP3′ | |
F | −1.3 | −3.2 | −5.6 |
Cl | −3.1 | −6.7 | −7.1 |
Br | −5.0 | −8.5 | −9.6 |
I | −6.2 | −9.4 | −11.4 |