. 2020 Sep 24;101:107762. doi: 10.1016/j.jmgm.2020.107762

Table 3.

Per-residue free energy for complexes between ligands and monomeric SARS-CoV2 M^pro and SARS-CoV M^pro (values kcal/mol).

Residue	Lig2	Lig4	Lig5	Lig6	Lig7	Lig8	Lig10	Lig11	Lig14	Lig15	Lig16	Lig16∗	Lig17∗
T25							−0.580						−1.609
L27		−0.645				−0.781						−0.671	−1.031
H41	−0.602	−0.652	−1.345	−0.596		−1.073	−1.206			−1.702		−0.926	−1.512
T45							−0.611
S46/A46	−0.226						−0.878				−0.877	−1.722	−1.029
M49	−1.403	−0.515	−0.822	−1.527			−2.776	−1.191	−0.563	−1.609	−1.884	−2.241	−1.613
L50				−0.906							1.191
F140									−0.912
L141		−0.985			−1.148				−0.634		−0.553
N142		−1.186		−3.120	−0.945	−2.735					−1.371		−0.631
G143		−0.576		−3.576		−2.144							−0.691
S144		−0.673		−2.172	−0.933	−1.154
C145		−2.102		−2.645	−2.150	−2.101			−0.511			−0.763	−0.670
H163		−1.514		−0.692	−1.437				−2.590
M165	−1.563	−2.178	−2.688	−2.987	−1.911	−2.137	−1.619	−1.905	−3.285	−1.720	−1.974	−1.881
D166		−1.819	−0.761		−2.215
L167			−0.946					−0.876
P168			−0.837					−0.590
P169
H172									−0.502
D187	−0.570		−1.356					−0.717				−0.916
R188			−0.752	−1.253			−0.516			−0.932		−0.513
Q189	−1.336		−2.542	−1.787			−1.238	−1.279	−1.181	−1.628	−0.919	−2.253
T190			−1.250
A191								−1.270
Q192								−2.243

Indomethacin = lig1, naftazone = lig2, ofloxacin = lig3, zopiclone = lig4, sofosbuvir = lig5, pitavastatin = lig6, eszopiclone = lig7, perampanel = lig8, fenoterol = lig9, azelastine = lig10, celecoxib = lig11, nelfinavir = lig12, praziquantel = lig13, ondansetron = lig14, lemborexant = lig15, lopinavir = lig16, and ritonavir = lig17. ∗Denotes complexes between monomeric SARS-CoV M^pro with lopinavir (lig16∗) and ritonavir (lig17∗).