Extended Data Fig. 1. Distances between the R207 and H139 residues in MD simulations of PrP-antibody complexes.
The simulation of the PrP-POM1 complex (red) in reproduced in all charts to facilitate comparisons. When PrP is bound to POM1, the H-bond between R207 and H139 (termed H-latch) is always present, with distance between the centroid of their sidechains around 0.3 nm. Greater distances indicate loss of hydrogen interactions and consequently absence of the H-latch. The complex of PrP with the hcY104A pomolog never shows formation of the H-latch, whereas FabA10 shows intermediate values. Simulations were run three times, but only representative traces are shown; aggregated analyses are shown in Fig. 1c.