Figure 6 | Scientific Reports

Figure 6

From: Assemble-And-Match: A Novel Hybrid Tool for Enhancing Education and Research in Rational Structure Based Drug Design

Figure 6

(a) 3D printed template of the ligand acting as the receptor. (b) 3D printed ligand fragments with surface marks. (c) Ligand fragments assembled at native dihedral angles extracted from PDB. (d) Geometric match of ligand and receptor. (e) Paint. (f) Painted receptor pocket. (g, h) Ligand touching the painted receptor at native dihedral angles, i.e. ∆ϕ = 0° and ∆ψ = 0°. (i) Ligand touching the painted receptor at ∆ϕ = 180° and ∆ψ = 0°. (j) Ligand touching the painted receptor at ∆ϕ = 0° and ∆ψ = 180°. (k) Ligand touching the painted receptor at ∆ϕ = 180° and ∆ψ = 180°. (l) Number of surface marks touching paint at 4 different conformations.

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