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. Author manuscript; available in PMC: 2014 Feb 1.
Published in final edited form as: Pharm Res. 2012 Oct 23;30(2):489–501. doi: 10.1007/s11095-012-0895-1

Figure 6. Docking of new hCAR activators to hCAR-LBD with Surflex.

Figure 6

The ligands (OCT, A; NIC, B) are represented with ball-and-stick, while the protein residues are shown with lines. The ligands interact with hCAR mostly by hydrophobic interaction, without obvious hydrogen bond formation. Residues L206, F217, F243, L242, Y326, F238, F234, F161, I164, F132, Y224, and T225 (names shown in yellow) that form a hydrophobic pocket in the binding site are colored by elements, with carbon, nitrogen and oxygen atoms in green, blue, and red, respectively. The corresponding atoms in ligands are colored with cyan, blue, and red. Other residues belonging to the binding site are in grey.