Figure 7
From: Comparative sequence- and structure-inspired drug design for PilF protein of Neisseria meningitidis
Ligand molecule and docking. Ligand molecule as build by the software LigBuilder version 1.3. (a) After docking using AutoDock Tools-1.5.4 for the receptor of 1P9R. (b) Protein-ligand complex, ligand is shown in red color. (c) The conformation of ligand, 3-{(4S)-5-{[(1R)-1-cyclohexylethyl]amino}-4-[(5S)-5-(prop-2-en-1-yl)cyclopent-1-en-1-yl]-1,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-1,2-dideoxy-b-L-erythro-hex-1-en-3-ulofuranosyl (C28H44N4O3) with PilF protein has binding energy of −8.10 kcal M−1 and inhibitory constant of 1.16 μM, the best docked ligand molecule.