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. 2017 Oct 20;12(10):e0186666. doi: 10.1371/journal.pone.0186666

Fig 2. Structural perturbation incurred in β2AR upon T164I variation analyzed by simulations.

Fig 2

(A) RMSD calculated for 10 ns of simulation trajectory for wild and T64I β2AR. β2AR is rendered with high conformational flexibility upon T164I substitution as observed from gradual rise in RMSD after 2.7 ns for T64I β2AR. (B) RMSF calculated for residues in wild and T164I variant. Purple bars indicate active site residues; arrow pointing the peak represents the site of variation. (C) Compactness of wild and T164I β2AR assessed by calculating radius of gyration. Trajectory lines for wild and T164I β2AR are represented in red and black color respectively.