Figure 3 | Scientific Reports

Figure 3

From: Effect of Amoxicillin in combination with Imipenem-Relebactam against Mycobacterium abscessus

Figure 3

In silico modelling of the possible interaction of relebactam with the M. abscessus β-lactamase, BlaMab. (3a and 3b) 3D and 2D protein-ligand interaction diagrams for relebactam in the main (catalytic) active site after molecular dynamics simulation. Amino acid residues featured in the top six potential binding pockets identified for BlaMab. (3c) Pocket 1 corresponded to the main (catalytic site) in the enzyme and for the purposes of the docking experiment was redefined as all amino acid residues within 8 Å of serine 71. Time-courses of the serine 71 hydroxyl oxygen – relebactam carbonyl carbon distance and the corresponding O-C=O angle. (3d) The actual values are plotted as black points and a 50-frame moving average is over-plotted in red.

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