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Table 4 RMSD values after redocking of two ligands on Mpro and DDP4

From: Exploring the potential mechanism of emetine against coronavirus disease 2019 combined with lung adenocarcinoma: bioinformatics and molecular simulation analyses

Protein target

PDB code

RMSD(A)

Native ligand

Affinity (kcal/mol)

Hydrogen bonds

Interacting residues

Mpro

6LZE

0.712

Inhibitor 11a

− 8.3

6

HIS-163, PHE-140, GLY-143, and GLU-166

DDP4

4PNZ

0.790

Omarigliptin

− 9.2

6

TYR-662, TYR-547, GLU-205, GLU-206, and SER209