Article Figures & Data
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Data Supplement
- Supplemental Data -
Supplemental Fig. 1. (A) Representative product ion chromatogram of PEM (retention time: 5.70 min). (B) Proposed accurate mass fragmentation pattern of PEM. The exact mass MS/MS spectra depict the experimental m/z values whereas the chemical structure (inset) illustrate the theoretical accurate m/z values of the parent and product ions as outlined in Supplementary Table 2 using a mass tolerance of 5 ppm.
Supplemental Fig. 2. Molecular plots illustrating the top scored binding poses for PEM adducts on (A and B) Lys173, (C and D) Lys208, (E and F) Lys209, (G and H) Lys476/475 and (I and J) Lys487/486 in CYP3A4 and CYP3A5
Supplemental Table 1. Optimized compound-dependent MS parameters for LC/MS/MS analysis respectively.
Supplemental Table 2. Accurate mass measurement of the parent and product ions of PEM using a mass tolerance of 5 ppm.
Supplemental Table 3. Summary of covalent docking scores and distances to F-F’ loop of the top scored binding poses for PEM adducts on lysine residues in CYP3A4 and CYP3A5.
- Supplemental Data -