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. 2016 Nov 15;6:37012. doi: 10.1038/srep37012

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Copyright © 2016, The Author(s)

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In panels A and B, both axes marks 1–169 represent the residue Cα atoms of K-Ras and marks 170-on represent GDP and GTP nucleotide heavy atoms, respectively with k_ij > 1.5 kcal/mol∙A². (A) k_ij for K-Ras-GTP. Atoms 170–181 are the γ, β, α-phosphate groups and 182–201 are the guanine atoms of GTP. (B) k_ij for K-Ras-GDP. Atoms 170–178 are the β and α phosphate groups and 178–197 are the guanine atoms of GDP. (C) Difference between active and inactive K-Ras k_ij values. Red regions are stiffer in K-Ras-GTP (k_ijvalues of K-Ras-GTP > K-Ras-GDP by at least 0.75 kcal/mol∙A²) and blue regions are stiffer in K-Ras-GDP (k_ijvalues of K-Ras-GDP > K-Ras-GTP by at least 0.75 kcal/mol∙A²). (D) Mean spring constants for GTP and GDP bound states. (E) Mean spring constant differences for GTP and GDP bound states. Positive values correspond to larger mean stiffness in K-Ras-GTP.

Inline graphic — In panels A and B, both axes marks 1–169 represent the residue Cα atoms of K-Ras and marks 170-on represent GDP and GTP nucleotide heavy atoms, respectively with k_ij > 1.5 kcal/mol∙A². (A) k_ij for K-Ras-GTP. Atoms 170–181 are the γ, β, α-phosphate groups and 182–201 are the guanine atoms of GTP. (B) k_ij for K-Ras-GDP. Atoms 170–178 are the β and α phosphate groups and 178–197 are the guanine atoms of GDP. (C) Difference between active and inactive K-Ras k_ij values. Red regions are stiffer in K-Ras-GTP (k_ijvalues of K-Ras-GTP > K-Ras-GDP by at least 0.75 kcal/mol∙A²) and blue regions are stiffer in K-Ras-GDP (k_ijvalues of K-Ras-GDP > K-Ras-GTP by at least 0.75 kcal/mol∙A²). (D) Mean spring constants for GTP and GDP bound states. (E) Mean spring constant differences for GTP and GDP bound states. Positive values correspond to larger mean stiffness in K-Ras-GTP.