Fig. 5: Binding site cluster features. | Communications Biology

Fig. 5: Binding site cluster features.

From: Classification of likely functional class for ligand binding sites identified from fragment screening

Fig. 5

a Box plot of the proportion of residues with RSA < 25% per binding site across the four clusters defined by K-means clustering. b Box plot of the binding site size, in amino acids, across clusters. Pairwise Mann–Whitney–Wilcoxon tests were performed to assess the differences between the clusters. Boxes represent the IQR, and whiskers extend to \(1.5\times {{{{{{\mathrm{IQR}}}}}}}\). p-value annotation legend: \({ns}:p\, > \, 0.05\), \(* :0.01\, < \, p\,\le\, 0.05\), \(* * :{10}^{-2}\, < \, p\, \le\, {10}^{-3}\), \(* * * :{10}^{-4} < p\le {10}^{-3}\), \(* * * * :p\le {10}^{-4}\). c MDS representation of the 293 binding sites on 2 dimensions. Data points represent binding sites and are coloured based on the cluster they group in. d Histogram of RSA % of the residues found within the ligand binding sites in each cluster. e Histogram of NShenkin within cluster residues. f MES histogram plots for the four clusters defined.

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