Table 6.

Residues with a binding energy contribution calculated by per-residue energy decomposition

Ligands	Interacting residues (per-residue energy in kcal/mol)
ZINC08911140	Met118 (− 1.67), Tyr119 (− 0.74), Ser120 (− 0.30), Thr121 (− 0.57), Lys130 (− 0.30), Tyr132 (− 3.52), Ile136 (− 0.14), Phe165 (− 0.61), Arg198 (− 7.11)
ZINC16933127	Lys22 (− 1.99), Gln23 (− 0.73), Ser24 (− 0.24), Val34 (− 0.41), Arg35 (− 2.05), Pro37 (− 1.12), Arg38 (− 11.26), Gln39 (− 1.99), Ala100 (− 0.16)
ZINC40658091	Phe20 (− 0.62), Ser21 (− 1.12), Lys22 (− 6.11), Gln23 (− 0.90), Trp25 (− 0.80), Arg35 (− 3.91), Cys36 (− 0.29), Pro37 (− 1.63), Arg38 (− 2.56), Leu117 (− 0.22), Met118 (− 0.25), Tyr119 (− 1.87)
ZINC59514725	Phe20 (− 0.33), Lys22 (− 5.03), Ser24 (− 0.13), Val34 (− 0.30), Arg35 (− 5.88), Arg38 (− 8.92), Gln39 (− 0.65), Gly40 (− 1.25), Lys41 (− 0.32), Thr135 (− 0.44)
iST2-1	Trp48 (− 0.14), Cys87 (− 0.14), Arg96 (− 0.11), Thr97 (− 0.26)

The analysis was performed for residues within 10 Å to the initially docked poses based on the MD frames used for MM/GBSA binding free energy calculations. The key residues are shown in bold