Figure 2.

Comparison between Experimental and Simulation Lipid-Residue Interactions

(A) Protein-lipid head group contacts in the two-dimensional crystal of Apq0 (PDB ID code 3M9I) compared with the interactions during the CG- and AT-MD simulations for all four Aqp subunits (I-IV). The residues interacting with the bound lipids in the atomistic structures are calculated based on a 4 Å cutoff, with 6 Å used for the CG simulations.

(B) The contacts are colored onto their corresponding residues using a white (low) to red (high) gradient.

See also Figure S2.