Fig. 1: Representative structures of the closed and open states of DRV-bound HIV-PR protease. | Nature Communications

Fig. 1: Representative structures of the closed and open states of DRV-bound HIV-PR protease.

From: Enhanced sampling of protein conformational changes via true reaction coordinates from energy relaxation

Fig. 1: Representative structures of the closed and open states of DRV-bound HIV-PR protease.The alternative text for this image may have been generated using AI.

The two spheres denote the center of mass of the Cα atoms of residues Met46 to Lys55 in the two monomers; the flap distance df is the distance between them. The closed conformation (df = 1.03 nm) is from crystal structure (Protein Data Bank (PDB): 1T3R), and the open conformation (df = 2.73 nm) is from a natural reactive trajectory of DRV dissociation. Different structural segments are marked by different colors. Source data are provided as a Source Data file.

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