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. 2016 Jun 2;6:27314. doi: 10.1038/srep27314

Figure 4. MD-simulated structures of the H547A, H547P, and Y470H mutants of hDAT in the outward-occluded state.

Figure 4

(A) Structural model of the H547A mutant in the outward-occluded state. hDAT is in cyan cartoon style. TM1b, TM10a, and EL6 are in purple, green, and orange, respectively. Key residues and dopamine are showed in stick-ball style. Hydrogen bonds between D476 and R85 are showed in dashed lines. (B) Tracked distances and positional RMSD values for the H547A mutant. D1 indicates the tracked internuclear distance between the Cα atoms of Y470 and Y548. D2 refers to the tracked internuclear distance between the Cγ atom of D476 and the Cζ atom of R85. The tracked changes of the RMSD for the Cα atoms of Y470, R85, and D4716 are indicated by R1, R2, and R3, respectively. (C) Structural model of the H547P mutant in the outward-occluded state. (D) Tracked distances and positional RMSD for the H547P mutant. (E) Structural model of the Y470H mutant in the outward-occluded state. (F) Tracked distances and positional RMSD for the Y470H mutant.