Dataset for: Deciphering the selectivity of inhibitor MKC9989 towards residue K907 in IRE1α; a multiscale in silico approach

Dataset from the study of pKa values and pre- and post-Schiff base formation properties in the reaction between IRE1 inhibitor MKC9989 and Lysine 907. File contents: - "QMMM" contains the input files prepared to perform QMMM optimization on RNase IRE1 (residues 830-964) and to scan the potential energy surface (PES) along the hydrogen bond direction using Gaussian 16. - "MCCE" contains the input files for Multi-Conformation Continuum Electrostatics simulation using MCCE-v2.7. - "CovDock" contains the output files form MacroModel (file: mmod_csearch_1) using MacroModel-v12.5, and Covalent docking using Glide-v8.4, and input structure for MD simulation (file: CovDocked.pdb) using Desmond-v5.9.