Fig. 6: The difference in CQ’s potential energy along its two paths to the binding site between Dd2-PfCRT and 3D7-PfCRT mutation loci. | Nature Communications

Fig. 6: The difference in CQ’s potential energy along its two paths to the binding site between Dd2-PfCRT and 3D7-PfCRT mutation loci.

From: Molecular basis of the functional conflict between chloroquine and peptide transport in the Malaria parasite chloroquine resistance transporter PfCRT

Fig. 6

The potential energy values are from its binding site, out to solution. Gray areas represent positions along the path for which there was no simulation frames for which CQ was ever present. For clarity, Path 1 was truncated at 75 Å. The color bar range has also been restricted to −25 kJ mol – the largest potential energy between 3D7 and Dd2-PfCRT was for the Q271E mutation in path 2, at −146 kJ mol−1.

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