Predicting Novel Binding Modes of Agonists to β Adrenergic Receptors Using All-Atom Molecular Dynamics Simulations
Figure 5
Conformations of second extracellular loop in β2AR.
Conformation of the second extracellular loop (ECL2) and of Phe193 (sticks representation) in MD simulations of unliganded β2AR (yellow), carazolol-bound β2AR (blue) and isoprenaline-bound β2AR (red). Isoprenaline and carazolol are shown in transparency. Root mean square fluctuations are shown in Figure S5 of Supplementary Information.