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. 2024 Jan 3;146(2):1356–1363. doi: 10.1021/jacs.3c09615

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© 2024 The Authors. Published by American Chemical Society

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Hit peptide NT-B2 binding analysis and molecular dynamics calculation analysis. (A) The structure of NT-B2 (racemic endo- and racemic exo-isomers). The gray bond could connect to C-1 or C-2, forming two regioisomers. (B) ELISA results of biotin-PEG5-NT-B2 vs His-tagged MYC protein. (C) Protein thermal shift assay results. Binding with NT-B2 increased MYC melting temperature by 2°. (D) Competitive ELISA results of NT-B2-Endo and NT-B2-Exo vs biotin-PEG5-NT-B2. (E) Structures of NT-B2R and NT-B2S. The gray bond could connect to C-1 or C-2, forming two regioisomers. (F) Competitive ELISA results of NT-B2R (endo) vs biotin-PEG5-NT-B2. (G) Competitive ELISA results of NT-B2S (endo) vs biotin-PEG5-NT-B2. (H) Molecular dynamics calculation results of the four NT-B2 isomers. The percent population of each conformation cluster is shown in the pie charts with corresponding colors. (I) Attractive force analysis of NT-B2R and NT-B2S. (J) Circular dichroism (CD) spectra of MYC only, NT-B2R only, the calculated and measured mixture of MYC and NT-B2R, and the difference between the calculated and measured mixture spectra.