Figure 8.

Residue Distribution and Lipid Binding Sites

(A) The distributions of Trp, Tyr, Arg, and Lys across the bilayer (along the z axis). The head group regions of the bilayer are marked by gray bars. As expected, these residues principally interact with the membrane within the head group region.

(B) Comparison of lipid-protein contacts in Aqp0. The position of the lipids (yellow, bond format) and the protein (gray ribbons) are compared for the crystal structure and after 100 ns of AT-MD simulation of the 3M9I structure. Side chains that form contacts with lipid head groups in experimental and the simulated structures are shown in spheres. These include the relatively well conserved ⁹FWR¹¹ motif at the N-terminal end of H1, Y105 in H3, and W202 and ²²¹FL²²² in H6.

See also Movie S1.