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Figure S1. Two binding pockets on the ΔF508-NBD1 surface.

Figure S2. A. Representative iodide efflux curves obtained in HeLa cells stably transfected with WT-CFTR.

Figure S3. The local analysis of WT-NBD1 trajectory only in the areas of two binding regions.

Figure S4. A–D. Histogram of deuterium uptakes in ΔF508-NBD1 in the presence of compounds 118208 or 407882.

Figure S5. A–D. Differences in deuterium uptake between ΔF508-NBD1 incubated with 118208 (A)/(B) or 4078823 (C)/(D) compounds %Ddrug − %Dcontrol (% deuteriumdrug − % deuteriumcontrol).

Figure S6. A–D. Differences in deuterium uptake between WT-NBD1 incubated with 118208 (A)/(B) or 4078823 (C)/(D) compounds %Ddrug − %Dcontrol (%deuteriumdrug − %deuteriumcontrol).

Figure S7. The full-length CFTR model coordinates have been adopted from Mornon et al (2008).

Table S1. Compounds selected by virtual screening procedure for experimental tests.

Table S2. Virtual screening results from each scoring function for selected ligands.

Table S3. Peptides with diminished HDex rates in the presence of correcting compounds.

Table S4. Peptides of WT-NBD1 with diminished HDex rates in the presence of correcting compounds.

Table S5. DynamX criteria for filtering the list of ΔF508-NBD1 peptides from PLGS program.

Table S6. Parameters for processing MS spectras by DynamX program.

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