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

Figure 4.

Figure 4

Binding interactions of ibrutinib and zanubrutinib and human proteins (ACE2, BTK and TMPRSS2) predicted by LigPlot. (a) Interaction of the OH and O atoms of TYR196 and GLY205 in the ACE2 and the N atom of zanubrutinib. (b) Interaction of the O atom of VAL34 in BTK and the N atom of ibrutinib. (c) Interaction of the OG1 atom of THR287 in TMPRSS2 and the N atom of zanubrutinib. ACE2—angiotensin-converting enzyme 2; BTK—Bruton’s tyrosine kinase; TMPRSS2—transmembrane serine protease 2; O—oxygen; N—nitrogen; 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.