The data reported herein are related to the article entitled: “The switching mechanism of the mitochondrial ADP/ATP carrier explored by free-energy landscapes” (Pietropaolo et al., 2016) [1].We report the coordinates of the ADP/ATP carrier (AAC2) in the presence and absence of adenine and guanine nucleotides in the c-, intermediate- and m-states obtained from the free-energy simulations and corresponding to the free-energy minima. Keywords: AAC, AAC conformational states, Mitochondria, Mitochondrial carrier, Molecular dynamics, Transport mechanism
