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Conformation dependence of pK(a)'s of the chromophores from the purple asFP595 and yellow zFP538 fluorescent proteins

  1. Author:
    Nemukhin, A. V.
    Topol, I. A.
    Grigorenko, B. L.
    Savitsky, A. P.
    Collins, J. R.

  2. Author Address

    Nemukhin, A. V.; Grigorenko, B. L.] Moscow MV Lomonosov State Univ, Dept Chem, Moscow 119991, Russia. [Nemukhin, A. V.] Russian Acad Sci, NM Emanuel Inst Biochem Phys, Moscow 119334, Russia. [Topol, I. A.; Collins, J. R.] SAIC Frederick Inc, NCI, Adv Technol Program, Adv Biomed Comp Ctr, Frederick, MD 21702 USA. [Savitsky, A. P.] Russian Acad Sci, AN Bach Inst Biochem, Moscow 119071, Russia.
    1. Year: 2008
  2. Journal: Journal of Molecular Structure-theochem
    1. 863
    2. 1-3
    3. Pages: 39-43
  4. Type of Article: Article
  1. Abstract:

    Two members of the green fluorescent protein family, the purple asFP595 and yellow zFP538 proteins, are perspective fluorescent markers for use in multicolor imaging and resonance energy-transfer applications. We report the results of quantum based Calculations of the Solution pK(a) values for selected protonation sites of the denatured asFP595 and zFP538 chromophores in the trans- and cis-conformations in order to add in the interpretation of photo-physical properties of these proteins. The pK(a) Values Were determined from the theromodynamic cycle based on B3LYP/6-311++G(2df, 2p) calculations of the gas phase free energies of the molecules and the B3LYP/6-311++G(d, p) calculations of solvation energies. The results show that the pK(a)'s of the protonation sites of the chromophore from asFP595 noticeably depend on the isomer conformation (cis- or trans-), while those of zFP538 are Much less sensitive to isomerization. (C) 2008 Elsevier B.V. All rights reserved.

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