Hit discovery of potential CDK8 inhibitors and analysis of amino acid mutations for cancer therapy through computer-aided drug discovery

Table 4 Interaction of each protein with compound 11, hit compounds from virtual screening, and shared key residues

Complex	Interactions	Shared key residues
Model-1/compound 11	VAL27, VAL35, ALA50, LYS52, PHE97, TYR99, ALA100, LEU158, ALA172, MET174	VAL35, ALA50, LYS52, PHE97, ALA100, LEU158, ALA172, MET174
Model-1/M1	VAL35, ALA50, LYS52, LEU70, PHE97, ALA100, LEU158, ALA172, ASP173, MET174, PHE176	VAL35, ALA50, LYS52, PHE97, ALA100, LEU158, ALA172, MET174
D173A/compound 11	VAL27, VAL35, ALA50, ILE79, ASP98, ALA100, LEU158, MET174	VAL27, ALA50, ILE79, ALA100, LEU158, MET174
D173A/N7	VAL27, ALA50, LYS52, LEU70, ILE79, PHE97, TYR99, ALA100, ASP103, LEU158, ALA173, MET174	VAL27, ALA50, ILE79, ALA100, LEU158, MET174
D189N/compound 11	VAL27, VAL35, ALA50, LYS52, ASP173, MET174	VAL35, ALA50, LYS52, ASP173
D189N/P7	VAL35, ALA50, LYS52, GLU66, LEU69, LEU70, PHE97, HIS149, ILE171, ALA172, ASP173	VAL35, ALA50, LYS52, ASP173
T196A/compound 11	LEU69, LEU70, ILE79, VAL147, ARG150, ASP173, PHE176	LEU69, LEU70, ASP173
T196A/Q13	ALA50, LYS52, GLU66, LEU69, LEU70, PHE97, ASP98, ALA100, LEU142, LEU158, ALA172, ASP173, MET174	LEU69, LEU70, ASP173
T196D/compound 11	VAL27, GLY28, VAL35, ALA50, LYS52, LEU70, ILE79, PHE97, ALA100, LEU158, ALA172, MET174	VAL27, VAL35, ALA50, PHE97, ALA100, LEU158
T196D/R1	VAL27, VAL35, ALA50, PHE97, TYR99, ALA100, GLU101, ASP103, LEU158	VAL27, VAL35, ALA50, PHE97, ALA100, LEU158

ISSN: 2661-801X