Fig 9. Conformational transition of Arachidonate 15-Lipoxygenase compared to observed and learned changes in the contact topology.

(A) To accomodate the ligand (green spheres) in the binding site mostly the two highlighted helices (blue and magenta) move between unbound and bound conformation. (B) Most observed breaking contacts reside at the interface of the α2-helix (blue) to the rest of the structure. (C) The learned breaking contacts match most of the observed ones near the two helices. Most false positive contacts are predicted between the two domains, which seems actually be correct given the high mobility of the N-terminal domain in MD simulations.