Figure 4.

Important residues derived from the equilibrated active-like ensembles for discriminating ligand-dependent activation mechanisms using a multilayer perceptron (MLP) classifier. (A–C) Comparison of the apo, BI167107-, and salmeterol-bound ensembles to the others, respectively, in the presence of Nb80. (D) Important residues for differentiating apo, BI167107-, and salmeterol-bound β2AR-Nb80 ensembles. (E) Distances distribution between F193^45.52–Y308^7.35, P138^34.50–I121^3.40, and L144^34.56–R131^3.50 in apo, BI167107- and salmeterol-bound β2AR-Nb80 ensembles.