FIGURE

Fig. 7

ID

ZDB-FIG-200311-9

Publication

Farkas et al., 2019 - Discovering the chloride pathway in the CFTR channel

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Fig. 7

Two routes towards the extracellular regions were detected by metadyanamics simulations. Well-tempered metadynamics simulations were performed to identify potential exit routes of chloride ions and the amino acids narrowing this region of the pathway. The distance between the center of mass of four Cα atoms (a.a. 95, 347, 924, and 1141) and Cl⁻ #2 was used as a reaction coordinate (collective variable, CV). 2D free energy surfaces were calculated along the x, y, and z components of this distance CV and plotted (panels a, b). Top (panel c) and side (panel d) views of chloride ions from every 100th frames are shown by blue spheres in relation to the initial structure. TM1, TM6, and TM8 are colored by red, green, and orange, respectively. Sticks represent the following amino acids in the bottleneck region: I106, A107, Y109 (F in zCFTR), D110 (TM1), I331, I332 (N in zCFTR), L333, R334 (TM6), Y914 (TM8)

Expression Data

Expression Detail

Antibody Labeling

Phenotype Data

Phenotype Detail

Acknowledgments

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