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. Author manuscript; available in PMC: 2022 Jun 9.
Published in final edited form as: J Am Chem Soc. 2021 May 26;143(22):8314–8323. doi: 10.1021/jacs.1c00290

Figure 2.

Figure 2.

Proposed binding modes from QM/DMD simulations for probe 4D with NDM-1 (PDB: 4EXS), with insets showing (A) interactions between the fluorophore end of the probe and hydrophobic M67 in Loop 3. (B) Interaction between N220 and the carbonyl oxygen of the imide ring of the fluorophore. (C) Interaction between K211 and the carbonyl groups in the metal binding group end of the probe.