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. 2021 Nov 8;118(46):e2111451118. doi: 10.1073/pnas.2111451118

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Fig. 5. — MD and NMR analyses of the N368S mutant protein. (A) Fraction of snapshots from MD simulation in which the sidechain of N368 engages in a hydrogen bond with neighboring atoms (Left) illustrated in the structure of Abl kinase in the active conformation (PDB entry 2GQG) (Right). (B) Fraction of snapshots from MD simulations in which the sidechain of S368 engages with neighboring atoms (Left) illustrated on the model of S368 in the structure of active Abl wt (PDB entry 2GQG). (C) NMR ¹H-¹⁵N peak intensity ratios (I_N368S/I_WT) for residues in helix αC and the activation loop. Black line: ratio of 1, yellow line: mean of all values larger than 1, red line: 1 SD from mean of values larger than 1, cyan line: mean of all values smaller than 1, purple line: 1 SD from mean of values smaller than 1.