Figure 2

Folylpolyglutamate Synthetase (closed). Morph ID: f046922-8341 PDB ID: 1jbw. Hinge Atlas Gold hinge: residues 296–297. a. Structure of FPGS, rendered by VMD in "New Cartoon" style through molmovdb's Render Studio. In this and all structural images in this work, coloring of the domains goes by the following logic. All the residues prior to the first hinge point are assigned to domain D1, all the residues between the first and second hinge points belong to D3, all the residues between the second and third hinge points belong to D1, and all subsequent residues belong to D3. The hinge residues themselves belong to D2. D1 is colored orange, D2 is green, and D3 is blue. Thus e.g. residue 1 is at the orange terminus, residues 295 and 296 are at the orange-green boundary, and no labeling is needed. b. Both versions of the single-cut predictor have clear minima on the energy plot near the correct hinge location at residue 297. GNM results were less successful. c. Graph key. For this and all FlexOracle graphs in this work, the dotted red line is the single-cut TINKER output, the solid red line is the single-cut FoldX output, and the dotted black line is the GNM first normal mode displacement. All three are normalized to range from 0 to 1. The green x's indicate the annotated hinge location from HAG. d. 2-cut FlexOracle makes a primary prediction at residues 298–301. This method was successful, since the first prediction was close to the HAG hinge, circled in green.