Docking of chloroquine and piperaquine to PfCRT_Dd2 and to the PfCRT_Dd2 mutations conferring piperaquine resistance

PDB files of the docking of chloroquine and piperaquine to the PfCRT_Dd2 variant and to the Dd2 mutants investigated

reported in the manuscript

"PfCRT mutations conferring piperaquine resistance in falciparum malaria shape the kinetics of quinoline drug binding and transport"

by Guillermo Martin Gomez; Giulia D'Arrigo; Fiona Berger; Cecilia P. Sanchez; Rebecca C. Wade and Michael Lanzer

submitted to PLOS Pathogens

1. Dockings.zip contains a) the individual pdb files of the PfCRT_Dd2 variants models prior to preparation with maestro and b) sub-folders with the docking results for each PfCRT_Dd2 variant and for PfCRT_7G8

2. Simulations.zip contains the input file for the simulated systems. Each sub-folder contains:

assembly.pdb - structure of the complex in PDB format

assembly.prmtop - topology file in AMBER

assembly.inpcrd  - coordinates file in AMBER

final.pdb - structure after NPT production