TPO.tpl


 * tpo.tpl file is created for TPO, PHOSPHOTHREONINE - Rodney 02/28/2007
 * Threonine can become phosphorylated through the action of a threonine kinase. In its phosphorylated form, it can be referred to as phosphothreonine.

Conformer Type

 * TPOBK: neutral backbone.
 * TPO01: neutral sidechain.
 * TPO-1: side chain with anionic state: -1 charge on phosphoryl group.
 * TPO-2: side chain with anionic state: -2 charge on phosphoryl group.

pKa/Em

 * pKa, TPO-1 = 6.1. Ref: Hoffmann et all, 1H and 31P NMR spectroscopy of phosphorylated model peptides, Int. J. Pept Protein Res, 1994: 44(3): 193-8
 * pKa, TPO-2,sol = 12.67.Ref: http://www.changbioscience.com/calculator/HendersonHasselbach.html

Charge

 * Charge on the phosphate group is taken from GROMACS (GROMOS87):<http://www.gromacs.org/contributed_by_users/task,cat_view/gid,37/limit,5/limitstart,0/order,name/dir,ASC/) Energetics of Nucleophile Activation in a Protein Tyrosine Phosphatase; Hansson, Nordlund, and Åqvist; Journal of Molecular Biology, 265, 118-27, 1997.