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. 2022 Jul 30;205:105383. doi: 10.1016/j.antiviral.2022.105383

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Fig. 3 — Three-dimension structure reconstruct using AlphaFold2 and molecular docking analysis and the prediction of binding free energy and intermolecular interactions between the designed ACE2_24-83peptides and SARS-CoV-2 variants. (A) The RMSD value between human ACE2-RBD complex and other species ACE2-RBD complex. Three-dimensional structure alignment between human ACE2_24-83-RBD complex and cat ACE2_24-83-RBD complex (B), or bat ACE2_24-83-RBD complex (C), or chicken ACE2_24-83-RBD complex (D). The key mutation residues are shown as sticks. (E–I) Prediction of the binding free energy and binding affinity between the designed ACE2_24-83 of different species and SARS-CoV-2 Wuhan-Hu-1 (E), SARS-CoV-2 variants B.1.351 (K417N, N501Y, E484K) (F), SARS-CoV-2 variants P.1 (K417T, N501Y, E484K) (G), SARS-CoV-2 variants B.1.617 (L452R, E484Q) (H), SARS-CoV-2 variants B.1.1.529 (K417N, S477N, T478K, E484A, Q498R, N501Y) (I). ΔG and Kd value represent the binding free energy and binding affinity, respectively.