Fig. 6: Comparison of the N-SH2 position in MD simulations and crystal structure.
a Three-dimensional density distribution of the center-of-mass position of the N-SH2 domain relative to PTP. The isovalues of the opaque dark cyan isosurface and of the transparent light cyan isosurface are respectively one tenth and one thousandth of the maximum density value. b Comparison of the crystal structure of open SHP2E76K with the most similar MD configuration. N-SH2, C-SH2, and PTP are depicted as ribbons and colored respectively in cyan, orange, and pink (see text labels). The catalytic site is highlighted in red. The inertia ellipsoid of each domain is reported as a transparent surface. The structures were superposed at the PTP domain.
