Figure 3: Apo PTP1B local HDX-MS reaction rates are only partially explained by a pseudo-ensemble of crystal structures.
A. PTP1B pseudo-ensemble derived from all non-PanDDA 21 crystal structures from the PDB (n=199; see Methods). Only protein chain A shown; colored from N-to C-terminus (blue to red).
B. Plot of peptide-level HDX-MS %deuteration (back-exchange corrected) at the 30 second time point vs. pseudo-ensemble Cα root-mean-square fluctuation (RMSF). Average RMSF values are shown as circles. Range of individual residue RMSF values within each peptide are shown as bars.
C-E. The three peptide groups based on criteria of Cα RMSF and HDX from panel B, mapped to a crystal structure of the PTP1B catalytic domain in the closed state (PDB ID 1SUG).
C. Peptides with low mean RMSF (< 0.5 Å) and low HDX (< 5%), in blue.
D. Peptides with low mean RMSF (< 0.5 Å) and high HDX (> 70%), in magenta.
E. Peptides with high mean RMSF (> 1.25 Å), in orange.