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. Author manuscript; available in PMC: 2021 Jan 12.
Published in final edited form as: J Am Chem Soc. 2020 Sep 23;142(40):17048–17056. doi: 10.1021/jacs.0c06568

Figure 2.

Figure 2.

Images of Kcr (top) and Kac (bottom) contacts with residues Phe28, Phe59, and Tyr78 of AF9. Distances displayed are in angstroms. Interaction energies (Eint) for Kcr or Kac with each residue were calculated at the M06–2X/6–311+G(d,p) level of theory using the SMD implicit solvent model (see the SI). Previously reported structures (PDB: 5HJB and 4TMP) were used.22,58