Fig. 4.

Surface residues of the AF-2 pocket. A, WT AR x-ray structure, PDB 1T7T. B, AR bound to ARA70 peptide x-ray structure, PDB 1T5Z. C, AR bound to ARA70 peptide, with peptide removed for the sake of clarity. D, WT AR during MD simulation (snapshot taken at 10.4 nsec, representative of the first third of the trajectory). E, I672R mutant during MD simulation (snapshot taken at 29.6 nsec, representative of the last half of the trajectory). F, R840E mutant during MD simulation (snapshot taken at 4 nsec, representative of the first half of the trajectory).