Figure - PMC

Skip to main content

View full-text article in PMC

. Author manuscript; available in PMC: 2015 Jan 23.

Published in final edited form as: J Mol Biol. 2013 Oct 6;426(2):423–435. doi: 10.1016/j.jmb.2013.10.001

(A) A structural view of the R-spine in the active state. (B) 1D-PMFs as a function of the RMSD of the regulatory spine (R-spine) relative to 1Y57* conformation. All heavy atoms in the R-spine are used in the calculation of RMSD. When the A-loop is open and unphosphorylated, the 1D PMFs indicate that the R-spine is flexible and is easy to break, as shown by the double free energy well in the PMF. Phosphorylation of the A-loop under these conditions locks the spine in the active conformation, which then appears as a single free energy basin in the PMF. Region that is to the left of 2.15 Å of RMSD is defined as the R-spine formed, while the rest is defined as the R-spine broken. Two representative structures are also illustrated.

(A) A structural view of the R-spine in the active state. (B) 1D-PMFs as a function of the RMSD of the regulatory spine (R-spine) relative to 1Y57* conformation. All heavy atoms in the R-spine are used in the calculation of RMSD. When the A-loop is open and unphosphorylated, the 1D PMFs indicate that the R-spine is flexible and is easy to break, as shown by the double free energy well in the PMF. Phosphorylation of the A-loop under these conditions locks the spine in the active conformation, which then appears as a single free energy basin in the PMF. Region that is to the left of 2.15 Å of RMSD is defined as the R-spine formed, while the rest is defined as the R-spine broken. Two representative structures are also illustrated.