We used the Genetic Optimisation for Ligand Docking (GOLD) docking code, Version 2022.2.0, from the Cambridge Crystallographic Data Centre. To maintain consistency with the volume of the cubic search box with a 20 Å edge length in AC, we used a spherical search space with a 12.4 Å radius. The center of the search space was defined as the center of mass of the native ligand pose. For covalent docking, a link atom corresponding to the reactive atom of the protein has to be added to the ligand. It is also present in the protein without being protonated. In Figure , for instance, the link atom of the protein is the deprotonated reactive sulfur of the cysteine, and the ligand link atom is the sulfur atom added to the post-reactive topology of the ligand. These two linkers are matched during the docking. The "convert" option of gold utils was used to convert protein structures in mol2 format from the corresponding CHARMM pdb file and the atom types were checked and corrected by the check mol2 script. Prior to docking, the ligand structures in mol2 format were minimized with the GOLD conformer generator.