Figure 3

SDR family dehydrogenase SIMBAL heat map and related structure. Panel A: SIMBAL map for 267-residue protein PTH_0592 from Pelotomaculum thermopropionicum SI. Data sets numbered 974 sequences in the TRUE partition and 6998 in the FALSE partition after being made non-redundant to less than 80% sequence identity. The X coordinate represents the location of the center of each subsequence along the full-length protein sequence, the Y coordinate represents the size of subsequence tested. The plot is triangular, narrowing as it rises, because longer subsequences are more constrained and have less room to slide from N-terminus to C-terminus. Panel B: Structure 1NFQ of Rv2002, an NADH-dependent 3alpha, 20beta-hydroxysteroid dehydrogenase in the SDR family. Bound NAD+ is shown in yellow and androsterone in blue. Active site resides Ser-140, Tyr-153, and Lys-157 are shown in cyan with their side chains as space-filling spheres. Highlighted in brown and red are regions from Rv2002 that map by pairwise alignment to the locally top SIMBAL hit sequences from PTH_0592 at subsequence sizes of 8 (brown) and size 12 (red), both taken from within the absolute highest scoring subsequence.