Supplementary Figure 3: Electron density and contact maps for the OXR binding pockets.
From: Structure and ligand-binding mechanism of the human OX1 and OX2 orexin receptors
(a) Stereo view of 2Fo-Fc map, contoured at 1.5 σ, for the residues within 4 Å contact of the ligand in the hOX1R structure bound to SB-674042. Receptor is in blue sticks, ligand is in magenta. At right is a contact map for the antagonist made using LIGPLOT (Wallace, A. et al., Protein Eng. 8, 127-134, 1995).
Average B-factor for contact residues = 41.4 Å2, average B-factor for receptor = 52.8 Å2.
(b) Same as in (a), except for hOX1R (blue) bound to suvorexant (yellow).
Average B-factor for contact residues = 40.9 Å2, average B-factor for receptor = 51.8 Å2.
(c) Same as in (a), except for hOX2R (orange) bound to suvorexant (yellow), pdb 4S0V (Yin, J. et al., Nature 519, 247-250, 2015).
Average B-factor for contact residues = 30.5 Å2, average B-factor for receptor = 41.2 Å2.
