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. 2019 Aug 28;13:862. doi: 10.3389/fnins.2019.00862

FIGURE 2.

FIGURE 2

Structure of the ligand-binding site of S1R bound to agonist (+)-pentazocine. (A) The overall structure of a sigma-1 receptor subunit bound to (+)-pentazocine (PDB ID: 6DK1) based on (Schmidt et al., 2018). (B) A close up of the binding pocket showing the key amino acids involved in coordination of the ligand. (+)-pentazocine is shown in orange. Glu172 interacts with (+)-pentazocine’s nitrogen atom (blue) and both Tyr103 and Asp126 facilitate this through creating hydrogen bonds with Glu172. Other amino acids including Val84, Trp89, Met93, Leu95, Tyr103, Leu105, Phe107, Ile124, and Trp164 help to form the primarily hydrophobic binding pocket and stabilize the ligand through Van der Waals interactions.