Table 4.

Decomposition analysis of the binding energy (kJ/mol) per residue

	Ligand A (pose 1)	Ligand A (pose 2)	Ligand A (pose 3)	Ligand B	Ligand C
Thr376	− 17.6 ± 0.3
Gly404				− 7.7 ± 0.3
Arg408				− 15.7 ± 0.7
Tyr449		− 17.1 ± 0.5			− 21.5 ± 0.4
Cys480		− 7.4 ± 0.2
Asn481					− 11.4 ± 0.3
Gly482		− 11.2 ± 0.2			− 13.4 ± 0.4
Val483		− 10.6 ± 0.2			− 4.8 ± 0.4
Tyr489			− 20.4 ± 0.5
Phe490		− 15.4 ± 0.3			− 14.3 ± 0.4
Leu492			− 10.6 ± 0.6
Ser494		− 12.0 ± 0.3
Val503	− 8.7 ± 0.3			− 9.4 ± 0.3
Tyr508				− 11.8 ± 0.5