Figure 9.

Conformations of adrenaline from the $\mathsf{\beta }$₂AR X-ray crystal structure (PDB ID: 4LDO) and the redocking of the ligand to rigid (A) and flexible (B) models of the receptor are shown in yellow and green, respectively. Lowest energy binding poses of adrenaline from the molecular docking to rigid (yellow) and flexible (green) $\mathsf{\beta }$₂AR models are compared to the ligand’s conformation in the X-ray crystal structure (dark green). The protein is shown as grey ribbons and $\mathsf{\beta }$₂AR side chains in contact with adrenaline are shown as sticks and balls. Carbon atoms of rigid and flexible side chains of $\mathsf{\beta }$₂AR amino acid residues interacting with adrenaline are shown in purple and green, respectively. Hydrogen bonds are shown with cyan spheres. All non-polar hydrogens are not shown.