Computational experiments were performed on workstations at the Department of Pharmaceutical Chemistry, Faculty of Pharmacy, and facilities of the Ažman Computing Centre at National Institute of Chemistry in Ljubljana, using Schrödinger Small Molecule Discovery Suite Release 2021-1 (Schrödinger, LLC, New York, USA, 2021) and Desmond/Maestro Noncommercial Distribution (Desmond v6.5, D. E. Shaw Research, New York, NY, USA, 2021). The 6QAA and 8AI7 crystal structures were prepared using Protein Preparation Wizard: bond orders were assigned using CCD database, missing hydrogens were added, disulfide bonds were created, termini were capped, the missing side chains and loops were modelled with Prime, and het protonation states (pH 7.0 ± 2.0) were modelled with Epik . All hets and cosolvent molecules except the co-crystallised ligands were removed. The crystal waters were retained. Hydrogen bonds were automatically assigned and optimised using PROPKA 79 (pH 7.0).