Benzopyrimido-pyrrolo-oxazine-dione (R)-BPO-27 Inhibits CFTR Chloride Channel Gating by Competition with ATP

Data Supplement

Files in this Data Supplement:

  • Supplemental Data -

    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