Structural characterization of transition state ensembles

<p><b>.</b> Native state-specific contacts with different probability formed in are mapped onto the open and holo-closed crystal structures. In the left column, it shows the residues' contact probability maps. Note that, we only show the state-specific contacts because most of contacts are shared by the two-ending transition basins. The upper triangle (lower triangle) corresponds to probability map of the O-specific (H-specific) native contacts. The corresponding probability for a particular residues' pair forming two-body native contact is illustrated according to the side color bar in which dark colors mean high formation probability and light colors mean low formation probability. The segments corresponding to the NTD (1–94 and 259–310, red), CTD (113–250 and 331–366, green), linker1 (102–112 and 250–260, yellow) and linker2 (310–330, blue) are labelled in the X-axis (holo-closed state) and Y-axis (open state) with different colors corresponding to the structures of the right column. In the right column, the state-specific contacts are mapped onto the three-dimensional structures of MBP. Note that the NTD is used to superimpose open and closed conformations, and the CTD for holo-closed structure is represented by transparent cartoon in red. Red squares (D and E regions) and magenta squares (C regions) highlight the H-specific interactions formed and the O-specific interactions broken in respectively. Blue squares (A and B regions) label the O-specific interactions that are not broken. The H-specific contacts not formed in TS are labeled by grey squares. They are not mapped onto the structures for clarity.