Figure 3
From: A unique peptide deformylase platform to rationally design and challenge novel active compounds
Binding mode of various PDFIs, with various scaffolds.
Binding mode of PDFIs in SaPDF is represented. From the left to the right: close-up view of each PDFI within the ligand binding site, with the color code used in Fig.1a for protein; network of interactions of each PDFI; solvent-accessible surface of S1’ pocket in presence of each PDFI; volume occupied by each PDFI in the vicinity of some key residues coming from S1’ pocket. (a) actinonin. (b) AB47. (c) SMP289. (d) RAS358. (e,f) AT002 and AT019; P3’ group of oxadiazoles being flexible, only P1’ and P2’ are visible (see Supplementary Fig. 2c). Consequently, modeled part of AT002 and AT018 on the one hand and AT019 and AT020 on the other hand are identical (see Fig. 2e,f) and were found fully superimposable in both structures (see Supplementary Fig. 2c). Only AT002 and AT019 are represented here.
