Receptor structure protonation states were assigned using pdb4amber [REF]. Crystallographic waters and any other non-protein components, including metals and other cofactors, were manually removed using PyMol v2.5.2. The prepare_receptor4 script available in AutoDockTools was used to assign charges to the receptor and generate the PDBQT file. AutoGrid v4.2.6 [REF] was used to generate the maps and associated files. Grid boxes were centered on and sized around the crystallographic ligand with an 8 Å padding on all sides.