Models of the chloroquine resistance transporter from the human malaria parasite Plasmodium falciparum

The directory contains models of the chloroquine resistance transporter from the human malaria parasite Plasmodium falciparum (PfCRT) in three different conformations (open-to-vacuole, occluded and open-to-cytosol) and the systems used to start molecular dynamics simulations with these models.

Files:
model_occluded.pdb: structural model of PfCRT in the occluded state
model_open-cytosol.pdb: structural model of PfCRT in the open-to-cytosol state
model_open-vacuole.pdb: structural model of PfCRT in the open-to-vacuole state
system_occluded.pdb: system containing PfCRT (occluded state, E207 deprotonated) embedded in a lipid membrane
system_open-cytosol.pdb: system containing PfCRT (open-to-cytosol state, E207 deprotonated) embedded in a lipid membrane
system_open-vacuole.pdb: system containing PfCRT (open-to-vacuole state, E207 deprotonated) embedded in a lipid membrane

Further details about the methods to model the conformations and to build the systems can be found in the publication "pH-dependence of the Plasmodium falciparum chloroquine resistance transporter is linked to the transport cycle" (to be available soon).