Figure 5.
Computational exploration of the SPM6 conformational ensemble. (a) FEL associated with the COMM domain O-to-C conformational transition of SPM6 TrpB and SPM6 TrpS at Q2 reaction intermediate. For both systems, the LBCA TrpB local energy minima of the closed (C*-C) state is projected over the FEL and represented in black. The x-axis corresponds to the progression along the reference O-to-C path generated from X-ray data, while the y-axis corresponds to the MSD distance from the reference path. (b) Overlays of the metastable conformations of the deviated closed (C*) state of LBCA TrpB (garnet), the closed (C) state of SPM6 TrpB, and the productive closed (C) state of LBCA TrpB at Q2 reaction intermediate.