Figure 9 | Scientific Reports

Figure 9

From: Probing ligand recognition of the opioid pan antagonist AT-076 at nociceptin, kappa, mu, and delta opioid receptors through structure-activity relationships

Figure 9

Docking of analogs 14 (yellow) and 16 (magenta) in the KOP crystal structure 4DJH. Co-crystallized ligand JDTic shown in white. The TM helices 3, 4 and 5 are labeled. TM6 is not shown for clarity. The amino acid side chains within 4 Å of the ligands are depicted. The ionic interaction between Asp1383.32 and the charged piperidine nitrogen of the antagonists is shown as a red dashed line. Both 14 and 16 have subnanomolar affinity and high selectivity for KOP. Their 4-piperidine substituents (cyclohexyl in 14 and indolinyl in 16) appear to interact with hydrophobic residues Val1182.63, Cys1313.25, Val1343.28 and Leu1353.29 in the KOP structure 4DJH.

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