AC re-docking and cross-docking was performed using a sampling with 8 RIC and a rotational angle of 90°, but with different values of the concavity parameter N T hr . We performed both rigid protein cross-docking and cross-docking where either only the reactive residue Cys145, or residues His41, Met49, Asn142, Gly143, Cys145, His163, His164, Met165, Glu166, Leu167, and Gln189 were left flexible to adapt to the ligand positions (Supporting Information, Figure ). Re-docking and cross-docking with GOLD was carried out with the PLP scoring function.