Fig 6.

Productive binding of taniborbactam to NDM-1 is mediated by K224.Energy-minimized models of NDM-1 wild-type (A) and NDM K224I (B and C) in complex with taniborbactam. Notice that in (A) taniborbactam is anchored by hydrogen-bonds from(K224 and E149, and the boron (B) atom is properly positioned for nucleophilic attack. In contrast, in (B and C) taniborbactam loses the interaction with K224 and E149, resulting in a non-productive binding that impairs inhibition. C atoms of the protein are shown in cyan, C atoms of taniborbactam in orange, O atoms in red, N atoms in blue, S atoms in yellow and B atom in pink. Zn(II) ions are shown as grey spheres. Taniborbactam-protein interactions are depicted in dash lines.