Figure 4 | Scientific Reports

Figure 4

From: Computational analysis of pathogen-host interactome for fast and low-risk in-silico drug repurposing in emerging viral threats like Mpox

Figure 4

(a) Crystal structure of MPXV methyltransferase VP39 in complex with inhibitor TO427 retrieved from PDB. (b) Molecular structure of NADH retrieved from DrugBank. (c) NADH docked in the MPXV methyltransferase VP39 in complex with inhibitor TO427 (PDB ID: 8CEQ): best binding mode in the protein pocket. (d) 8CEQ: the binding interaction of NADH with amino acids with various bonds (along with bond length).

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