Key residues in TLR4-MD2 tetramer formation identified by free energy simulations
Fig 4
Illustration of key residues of MD2 in the TLR4/MD2* and TLR4*/MD2 interfaces.
a) the ligand-free (TLR4-MD2)2 tetramer, b) the lipopolysaccharide (LPS)-bound (TLR4-MD2)2 tetramer, and c) the neoseptin3-bound (TLR4-MD2)2 tetramer complex. MD2 are shown in surface. LPS and neoseptin3 are shown in sticks. F126 and H155 are colored in orange and magenta, respectively. I85, L87, P88, R90, I124, L125, P127, K128 are colored by elements (red: oxygen; blue: nitrogen; gray: carbon) and the remaining residues of MD2 are colored in light gray. Displayed images were created with UCSF Chimera software [63].