High-resolution Structure of the Phosphorylated Form of the Histidine-containing Phosphocarrier Protein HPr from Escherichia coli Determined by Restrained Molecular Dynamics from NMR-NOE Data

The solution structure of the phosphorylated form of the histidine-containing1Groningen Biomolecular phosphocarrier protein, HPr, from Escherichia coli has been determined bySciences and Biotechnology Institute and the Department NMR in combination with restrained molecular dynamics simulations. The of Biochemistry and structure of phospho-HPr (P-HPr) results from a molecular dynamics Biophysical Chemistry simulation in water, using time-dependent distance restraints to attain agreement with the measured NOEs. Experimental restraints were identifiedUniversity of Groningen from both three-dimensional 1H-1H-15N HSQC-NOESY and two-dimensionalNijenborgh 4, 9747 A