Figure 3 | Scientific Reports

Figure 3

From: Structure-based discovery of the first non-covalent inhibitors of Leishmania major tryparedoxin peroxidase by high throughput docking

Figure 3

Putative binding mode of 1 (A, yellow sticks) and 12 (B, green sticks) obtained by GOLD software (GoldScore values 70.49 and 78.91 for 1 and 12, respectively) into predicted active site of the LmTXNPx-FF enzyme (deep teal cartoon).

The key residues of the binding site of the enzyme are represented by sticks. H-bonds are reported by grey dotted lines. The picture was generated by means of PyMOL. Ligand-interaction diagrams are generated by Maestro.

Back to article page