Extended Data Fig. 5: Three mutations are sufficient to switch KaiBRS AF2 prediction to high-confidence FS state prediction.
From: Predicting multiple conformations via sequence clustering and AlphaFold2
a) plDDT from AF2 (no MSA, 12 recycles, model 1) for all combinations of 8 possible point mutations most enriched from FS state analysis (cf. Fig. 3b). Quadruple-mutants and greater are not labelled by residue mutation, as we searched for the minimal set of mutations to flip the conformational equilibrium. b) Structure models of single mutant V83D, double mutant V83D-I68R, and triple mutant V83D-I68R-N84A demonstrating that V83D switches the C-terminal strand to a helix, and I68R switches the C-terminal helices to a strand. N84A increases the plDDT of the prediction of the FS state. Top row: structures coloured as in Fig. 1a. Bottom row: structures coloured by plDDT.
