Biochemistry (Moscow)

, Volume 73, Issue 10, pp 1085–1095 | Cite as

Mutants of monomeric red fluorescent protein mRFP1 at residue 66: Structure modeling by molecular dynamics and search for correlations with spectral properties

  • E. E. Khrameeva
  • V. L. Drutsa
  • E. P. Vrzheshch
  • D. V. Dmitrienko
  • P. V. VrzheshchEmail author


To study the interrelation between the spectral and structural properties of fluorescent proteins, structures of mutants of monomeric red fluorescent protein mRFP1 with all possible point mutations of Glu66 (except replacement by Pro) were simulated by molecular dynamics. A global search for correlations between geometrical structure parameters and some spectral characteristics (absorption maximum wavelength, integral extinction coefficient at the absorption maximum, excitation maximum wavelength, emission maximum wavelength, and quantum yield) was performed for the chromophore and its 6 environment in mRFP1, Q66A, Q66L, Q66S, Q66C, Q66H, and Q66N. The correlation coefficients (0.81–0.87) were maximal for torsion angles in phenolic and imidazolidine rings as well as for torsion angles in the regions of connection between these rings and chromophore attachment to β-barrel. The data can be used to predict the spectral properties of fluorescent proteins based on their structures and to reveal promising positions for directed mutagenesis.

Key words

fluorescent proteins mRFP1 mutants at residue 66 spectral characteristics structure correlations molecular dynamics 



red fluorescent protein drFP583 from coral Discosoma sp.


green fluorescent protein from Aequorea victoria


molecular dynamics


monomeric red fluorescent protein, mutant of DsRed


mutants of mRFP1 with replacement of residue 66 by residue X


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Copyright information

© MAIK Nauka 2008

Authors and Affiliations

  • E. E. Khrameeva
    • 1
  • V. L. Drutsa
    • 2
  • E. P. Vrzheshch
    • 1
  • D. V. Dmitrienko
    • 3
  • P. V. Vrzheshch
    • 1
    • 3
    Email author
  1. 1.Faculty of Bioengineering and BioinformaticsLomonosov Moscow State UniversityMoscowRussia
  2. 2.Belozersky Institute of Physico-Chemical BiologyLomonosov Moscow State UniversityMoscowRussia
  3. 3.International Biotechnological CenterLomonosov Moscow State UniversityMoscowRussia

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