Table 1.

Predicted Binding Energies for Compounds to Human TLR4/MD-2 (at pH 7.0)

Ligand	Active hTLR4/MD-2 (3FXI)	Active hMD-2 (3FXI)	Inactive hMD-2 (2E59)
L4	−32.7	−31.1	−23.6
L5	−39.2	−36.5	−33.2
L6	−41.4	−38.3	−25.7
DOTAP	−22.6	−22.3	−11.1
Lipid IVaa	ND	−18.5b	−25.1
E. coli lipid Aa	−34.7	−27.7	ND
Eritorana	ND	−15.6b	−23.3

Values are given in kcal/mol. The binding energies to active hMD-2 are extrapolated from rigid docking of the ligand conformation observed in the crystal structures, 2E59 and 1Z65, respectively. ND, not determined.

^aBinding energies are given for rigid docking to match the ligand conformations observed in the crystal structures.

^bLipid IVA and eritoran are antagonists.