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. 2014 Apr 21;57(10):4111–4133. doi: 10.1021/jm500010b

Figure 1.

Figure 1

(A) Structure of the HTS lead compound 1. (B) Putative binding mode of 1 to Mcl-1(PDB ID: 2NLA). Side chains residues of mNoxa peptide are shown in blue sticks. The surface of Mcl-1 protein is colored according to the chemical shift intensity. Significant shift (>0.09 ppm) is represented with purple, moderate shift (≥0.03 and ≤0.09 ppm) represented with pink. (C) Overlaid 15N–1H HSQC spectra of Mcl-1 (red) and in the presence of 1 (Mcl-1:1 ratio of 1:2) (black), (Mcl-1:1 ratio of 1:1) (purple). Arrows show the direction of chemical shift changes upon binding of 1. (D) Plot of chemical shift changes of Mcl-1 amide upon addition of 1 (Mcl-1:1 ratio of 1:2) as a function of Mcl-1 residue numbers.