Figure 7
The three energetically most favourable binding modes of compound 9, obtained by in-silico docking to TNKS2 ARC4 and FMO analysis. Each of the three binding modes encompassed several similar poses (see Table 5 and Supplementary Fig. 7A); the poses with the lowest TIE were selected as representatives for each binding mode. Selected key contact residues are labelled. Colouring is as in Fig. 6A. Residues coloured in magenta or pink represent those with strong (>2σ) and moderate CSPs (>1σ and ≤2σ), respectively, of the average CSP observed by protein-observed NMR with TNKS2 ARC4 (see Fig. 6). See Supplementary Fig. 7B for compound 9 binding modes superimposed with the TBM peptide from 3BP2, and Supplementary Fig. 7C for a 2D ligand-protein interaction diagram describing binding mode 4.
