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[Preprint]. 2020 Sep 9:rs.3.rs-67888. [Version 1] doi: 10.21203/rs.3.rs-67888/v1

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Figure 1. — A. Overlay of the representative simulation snapshots showing mOR is bound to fentanyl in the D147- (green) and H297- (purple) binding modes. B. Zoomed-in view of the D147-binding mode, in which the charged piperidine amine of fentanyl forms a salt bridge with Asp147. C. Zoomed-in view of the H297-binding mode, where the piperidine amine donates a proton to Nϵ of HID297. The curved arrow illustrates the change in the orientation of fentanyl in going from D147- to H297-binding mode. mOR residues making significant contacts with fentanyl (fraction greater than 0.5) are shown (see Fig. 4). Those unique to the two binding modes are labeled in red and otherwise in black.