Fig. 2. Crystal structure of the NEMO-IKKβ complex (PDB: 3BRV). IKKβ residues 727–743 (NEMO binding domain, NBD, chain A) are shown in green stick representation, with different colours for F734 (purple), T735 (magenta), A736 (yellow). The single chains of homodimeric NEMO are shown with surface representation, while NEMO E89 and Lys residues close to the interface with IKKβ NBD (K90 in NEMO chain D, K96 and 102 in chain B) are shown in stick representation. The figure was obtained from the published PDB and originally-edited with Schrödinger Maestro graphical interface (Schrödinger release 2025-3). pKa values of Lys(ε-NH3+) groups, calculated with Rosetta, are indicated in brackets (red). Measured distances between NEMO Lys residues and IKKβ F734, T735, and A736 are shown in Fig. S2.
