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. Author manuscript; available in PMC: 2010 Oct 2.
Published in final edited form as: J Mol Biol. 2009 Aug 6;392(4):1102–1115. doi: 10.1016/j.jmb.2009.07.093

Figure 3.

Figure 3

Ligand exit mechanisms along the extracellular surface opening (pathway A). Snapshots of two egress trajectories in which carazolol passed out of the protein from the right side (upper panel, sub-pathway A2) and the left side (lower panel, sub-pathway A1) of the D192-K305 salt bridge (not shown). The protein is shown in transparent cartoon. Carazolol is shown in stick surrounded by its molecular surface presentation and the initial bound position is colored yellow. The side chain of the protein residues D113 (red, TM3), N312 (green, TM7), Y316 (green, TM7) are shown in stick. The red balls represent water molecules at 3.0Å distance of carazolol and the three protein residues. Hydrogen bonds between carazolol and protein residues are shown in dash lines, which were the major resistance encountered by the ligand during exit. Two movies showing the complete egress trajectories are available in Supporting Information (Movies 1–2).