pKa of GH18 chitinases in the inactive and active conformation

This directory contains all files required to plot the theoretical pKa of D1, D2, and E from mouse AMCase, human AMCase, and other GH18 chitinases presented in Figure 4 and Supplemental Figure 4 of Díaz et al. (2023).

Structure models were analyzed using PyMOL. Data was analyzed using Graphpad Prism. Figures were compiled using Adobe Illustrator.

Files included in this directory:

Figures

- contains PDFs of Graphpad plots for the pKa of human AMCase, mouse AMCase, and GH18 chitinases D2 in the active or inactive conformation.

PDB2PQR

- contains all log files from PDB2PQR sorted by data type (mouse AMCase active and inactive D2, human AMCase active and inactive D2, and GH18 chitinase active and inactive D2).

PyMOL

- contains PyMOL script and session file for each data type (mouse AMCase active and inactive D2, human AMCase active and inactive D2, and GH18 chitinase active and inactive D2) shown in Figure 4.

Reference Models

- contains all structure models shown in Figure 4.

Contact:
Roberto Efraín Díaz, [e-mail]

James Fraser, [e-mail]