Table 1 The best three compounds generated using XP docking with their corresponding docking scores and the contributing binding residues are presented. Catalytic dyad residues are shown in bold.
From: ABBV-744 as a potential inhibitor of SARS-CoV-2 main protease enzyme against COVID-19
Compounds | Glide GScore kcal/mol | Contributing binding residues |
|---|---|---|
Daunorubicin | − 9.33 | ASP187, ARG188, GLN189, THR190, ALA191, GLN192, MET49, TYR54, HIS41, VAL142, CYS145, GLY143, HIS163, HIS164, MET165, GLU166, PRO168, CYS44, VAL168 |
Onalespib | − 8.21 | VAL186, HIS41, CYS145, SER144, GLY143, ASN142, LEU27, THR26, THR25, MET49, LEU50, ASP187, ARG188, GLN189, THR190, ALA191, GLN192, PRO168, LEU167, GLU166, MET165, HIS164 |
ABBV-744 | − 7.79 | HIS41, MET49, CYS145, SER144, GLY143, ASN142, LEU141, PHE140, HIS163, HIS164, HIE172, MET165, GLU166, LEU167, PRO168, ASP187, ARG188, GLN189, THR190, GLN192, |
αk-13b inhibitor | − 6.75 | HIE172, PHE140, LEU141, ASN142, GLY143, SER144, CYS145, GLN189, ARG188, ASP187, HIS41, CYS44, MET49, TYR54, PRO168, LEU167, GLU166, MET165, HIS164, HIS163, THR25, PHE181, SER46, GLU47, GLY170 |
