Figure 4.

Binding poses of three most potent SAM analogues docked in nsp14 and nsp16. Compound molecular structure, ZINC ID, IC₅₀ activity (μM), and ligand efficiency (LE, kcal/mol) against human glycine N-methyltransferase are given on the left. Docked pose of the respective compound in complex with nsp14 (centre) and nsp16 (right) with experimentally determined IC₅₀ values and LE against the particular enzyme below. Ligand and key amino acid residues are shown as sticks. Yellow dashed lines indicate hydrogen bonds, cyan indicate aromatic stacking.