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. Author manuscript; available in PMC: 2016 Mar 17.
Published in final edited form as: Biochemistry. 2015 Mar 2;54(10):1976–1987. doi: 10.1021/bi501547k

Figure 9. Comparison of conformational diversity in OXA-160 and OXA-24/40.

Figure 9

Left panels: representative conformers observed in molecular dynamics simulations for OXA-24/40 (yellow) and OXA-160 (two clusters shown in cyan and red). The two OXA-160 structures from this study (PDB 4X53 and 4X56, blue and magenta respectively) are included in the alignment (ligands not shown). The β5-β6 loop is marked with an arrow in both structures. Right panels: Side-chains for the bridge residues Y112 and M223 from the same representative structures. Also shown are ceftazidime (magenta) and aztreonam (blue) from the two OXA-160 X-ray structures after alignment of those structures with the simulation conformers.