Compound library development guided by protein structure similarity clustering and natural product structure

Koch et al. 10.1073/pnas.0404719101.

Supporting Information

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Supporting Materials and Methods
Supporting Figure 6
Supporting Figure 7
Supporting Figure 8
Supporting Figure 9
Supporting Figure 10
Supporting Table 2

Supporting Figure 6

Fig. 6. Graphical outline of the results of the search strategy applied to the PSSC Cdc25A-AChE-11b HSD.

Supporting Figure 7

Fig. 7. Sequence alignment of the catalytic cores of Cdc25A (Glu-405 to Leu-465) and AChE (Asn-167 to Gln-225) derived from the structural alignment (key catalytic residues are shaded in gray).

Supporting Figure 8

Fig. 8. Sequence alignment of the catalytic cores of Cdc25A (Lys-377 to Lys-475) and the 11βHSDs (11βHSD1: Asp-114 to Thr-222; 11βHSD2: Trp-162 to Ser-269) derived from the structural alignment (key catalytic residues are shaded in gray).

Supporting Figure 9

Fig. 9. Alignment of 11βHSD1 and levodione reductase generated by FFAS03.

Supporting Figure 10

Fig. 10. Alignment of 11βHSD2 and glucose dehydrogenase generated by mGenTHREADER.