Files in this Data Supplement:
Supplemental Table 1 - Docking score data of (R)-BPO-27 and (S)-BPO-27 at binding sites A-E, as output by OpenEye FRED v2.2.5
Supplemental Table 2 - Binding energies determined for CFTR complexes with (R)-BPO-27 or (S)-BPO- 27, after MD production runs, employing 10-ps windows and collected at the indicated start frames (10-29 ns)
Supplemental Table 3 - Binding energies calculated for known inhibitors of varying potency, including previously described compounds 31, 36 and 40
Supplemental Figure 1 - Inhibition of CFTR chloride current by CFTRinh-172 determined by wholecell patch-clamp
Supplemental Figure 2 - RMSD of ATP binding site residues
Supplemental Figure 3 - RMSD and potential energy for 50-ns production run of (R)-BPO-27, demonstrating stability of the protein-ligand complex
Supplemental Figure 4 - RMSD and potential energy for 50-ns production run of (S)-BPO-27, demonstrating stability of the protein-ligand complex