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. 2023 Feb 20;28(4):1984. doi: 10.3390/molecules28041984

Figure 5.

Figure 5

Proposed binding mode of compound 3 to NDM-1. Starting from the X-ray structure of compound 1 in complex with NDM-1 (PDB code 6LJ0), the catechol moiety was introduced manually and the complex was subsequently energy minimised.