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. Author manuscript; available in PMC: 2019 Aug 6.
Published in final edited form as: Nature. 2019 Feb 6;566(7743):224–229. doi: 10.1038/s41586-019-0917-9

Fig. 2 |. Structural fidelity between docked-predicted and crystallographically-determined poses of the new β-lactamase inhibitors.

Fig. 2 |

Crystal structures of the inhibitors (carbons in cyan) overlaid with their docking predictions (magenta). AmpC carbon atoms in grey, oxygens in red, nitrogens in blue, sulfurs in yellow, chlorides in green, fluorides in light blue. Hydrogen bonds are shown as black dashed lines. The AmpC complexes with a. ‘3290 (PDB 6DPZ, RMSD 1.3 Å); b. ‘9920 (PDB 6DPY, RMSD 1.2 Å for the warhead); c. The 1.3 μM inhibitor ‘4163 (PDB 6DPX; RMSD 0.98 Å) and d. its 77 nM analog ‘9643 (PDB 6DPT, RMSD 1.52 Å). e. Close up of the ‘9643 phenolate in the oxyanion hole. Extended Fig. 4 shows electron density.