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. Author manuscript; available in PMC: 2021 Jul 31.
Published in final edited form as: ACS Chem Biol. 2016 Oct 5;11(11):3154–3164. doi: 10.1021/acschembio.6b00730

Figure 3.

Figure 3.

Analysis of the chemical shifts of the three resonances of 5FW-Brd4, comparing the percentage of mixtures perturbing the chemical shift of a particular resonance. Compound 2 is shown in each graph with a dashed line indicating its chemical shift and broadening in the screen. (Top) With a chemical shift perturbation cutoff of 0.01 ppm or higher, W120 is perturbed in over 30% of mixtures, but with a 0.03 ppm cutoff, W120 is not perturbed. Thus, 0.03 ppm perturbations of either W75 or W81, which are closer to the binding site, are used as the hit cutoff for PrOF NMR. (Bottom) A 0.03 ppm line width change for the resonances for W75 and W81 was also considered a hit cutoff.