Methodology for rigorous modeling of protein conformational changes by Rosetta using DEER distance restraints
Fig 3
Modeling the outward-to-inward conformational change in the multidrug transporter PfMATE.
(A) Outward-facing and (B) inward-facing crystal structures of PfMATE. N- and C-terminal domains are shown in purple and green, respectively, and TM7 is shown in red. (C) RMSD values of the ten best-scoring models for each of four sets of restraints relative to the inward-facing conformation using either pseudo-rotamers refined by multilateration (teal) or unrefined pseudo-rotamers available by default (yellow).