wFReDoW: A Cloud-Based Web Environment to Handle Molecular Docking Simulations of a Fully Flexible Receptor Model

Figure 2

Molecular docking simulation. Molecular surface representation of the binding pocket of the InhA enzyme receptor in the crystal structure [PDB ID: 1P45A] colored by atom type (carbon and hydrogen: light grey; nitrogen: blue; oxygen: red; sulphur: yellow). The TCL ligand (TCL400 from PDB ID: 1P45A) is represented by stick models. The crystallographic reference for the TCL ligand is colored orange. The TCL ligand generated by molecular docking simulation is colored cyan.