Fig. 1 | Scientific Reports

Fig. 1

From: A hybrid evolutionary and structural method for AI-guided peptide inhibitor design using AlphaFold and Rosetta

Fig. 1

Target structure. (A) COVID-19 main protease (Mpro – purple surface) complexed with the inhibitor N3 (green) (PDB ID: 6LU7). (B) Mpro residues directly interacting with the N3 peptide. (C) We selected residues up to 5Å from the N3 peptide (in orange). (D) Then, we removed the peptide from the complex. (E) MPRO docking target site residues: T24, T25, T26, L27, H41, M49, F140, L141, N142, G143, S144, C145, H164, M165, E166, L167, P168, H172, D187, R188, Q189, T190, A191, and Q192.

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