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. 2016 Jul 16;21(7):846. doi: 10.3390/molecules21070846

Figure 8.

Figure 8

NMR guided docking of RK207. (A) Initial docking of 49 possible non-duplicate poses. The BrmGRX surface is rendered in grey; (B) Experimental proton shift perturbations. A standard deviation of 0.006 is observed. Experimental and computational shifts below this threshold were set to zero before scoring; (C) Computational CSP filtering resulting in these top 5 poses; (D) Group epitope mapping comparison of CSP filtered poses reveals a single pose in agreement with STD data. The protein surface is rendered with atom color.