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. 2021 Jun 30;22(13):7071. doi: 10.3390/ijms22137071

Figure 3.

Figure 3

Binding interactions of ibrutinib and zanubrutinib and the nonstructural proteins of SARS-CoV-2 (Mpro, Nsp14, PLpro and RdRp) predicted by LigPlot. (a) Interaction of the OG1, OD1, NZ atoms of THR292, ASP295 and LYS102 in Mpro and the N and O atoms of ibrutinib. (b) Interaction of the O atom of PHE286 in Nsp14 and the N atom of ibrutinib. (c) Interaction of the O, OE2, O atoms of SER180, GLU238, ASN308 in PLpro and the N atom of zanubrutinib. (d) Interaction of the ND1, OG atoms of HSD133 and SER709 in RdRp and the O and N atoms of zanubrutinib. Mpro—main protease; RNA-dependent RNA polymerase (RdRp); PLpro—papain-like cysteine protease; blue lines—ligand bonds; orange lines—non-ligand bonds; dotted lines—hydrogen bonds and their length; red semicircles—non-ligand residues involved in hydrophobic contacts; black dots—corresponding atoms involved in hydrophobic contacts.