Fig. 5.

CLV, MAD-28, and MAD-44 are different in their binding to and potential effects on the [2Fe-2S] clusters of mNT. The predicted binding modes of CLV (A), MAD-28 (B), and MAD-44 (C) to mNT (PDB ID code 2QH7) are shown. The lower part highlights the docking of the compound on mNT, the upper part expands the region near the docking site, and the hydrogen bonds emphasized by dashed lines. mNT is shown in cartoon representation, where sticks show the critical residues of mNT, spheres represent the [2Fe-2S] cluster, and light gray stick ball models are the compounds. Hydrogen bonds are shown as red dashed lines, and coordination bonds are shown as solid magenta lines. When MAD-28 binds to mNT, a coordination bond between the iron ion and the H87 is broken (a dashed magenta line shows an elongated distance of 2.7 Å), potentially destabilizing the [2Fe-2S] cluster.