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. 2014 Feb 5;9(2):e88098. doi: 10.1371/journal.pone.0088098

Figure 4. Fragment screening over DH/RhoA complex.

Figure 4

a) The primary screening result for one typical cocktail, with 10 reference spectra and 3 screening spectra depicted. The arrow indicates the identified hit; b) The secondary screening over the identified hit R1 individually. c) The chemical shift perturbation in 15N RhoA HSQC spectra induced by titration of the compound R1 with the molar ratio varying from 0.0 to 5.0, as the numbers denoted. The perturbed residues D67 and NA (not assigned) are labeled with the arrows pointing out the trend of chemical shift changes. d) The affinity of R1 to RhoA can be best-fitted from the dose-dependent titration curves for the four disturbed residues simultaneously. Chemical shift changes were calculated as [(ΔδH)2+(ΔδN/5)2)]1/2, where ΔδH and ΔδN denote the chemical shift changes for 1H and 15N, respectively.