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. Author manuscript; available in PMC: 2018 Nov 12.
Published in final edited form as: J Am Chem Soc. 2018 Sep 11;140(38):12102–12110. doi: 10.1021/jacs.8b06738

Figure 3.

Figure 3.

In silico model of the NEMO-peptide 7 complex. (a) The overall complex between peptide 7 (shown as green sticks) and NEMO (PDBID: 3BRT; shown as van der Waals surface) with residues critical for the NEMO-IKKβ interaction shaded pink. (b) Close-up of the interaction between the A ring (in green) and NEMO including the insertion of Tyr-4 into a hydrophobic pocket. (c) Zoom-in view of the charge–charge interactions between the three arginine residues of peptide 7 and acidic residues on NEMO. Basic and acidic residues of NEMO are shown in blue and red, respectively.