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. Author manuscript; available in PMC: 2018 Dec 6.
Published in final edited form as: J Am Chem Soc. 2017 Nov 20;139(48):17253–17256. doi: 10.1021/jacs.7b09223

Figure 3.

Figure 3.

(A) Measured distances between the center of Y24 and Y48 with respect to atoms on Kme3 (PDB: 1KNE). Distances for Y24pNO2Phe and Y24F are provided in Figure S22. (B and C) Contact surface of Kme3 with Y24 (B) and Y48 (C) viewed normal to the plane of the ring. Kme3 atoms are colored as in panel A. Interaction energies (Eint) for Kme3 and each tyrosine are shown and were calculated by M06/6-31G(d,p) or (M06/6-311+G(d,p)).