DOI: 10.1073/pnas.052520799. Proton shuttle in green fluorescent protein studied by dynamic simulations

Proton shuttle in green fluorescent protein studied by dynamic simulations

10.1073/pnas.052520799

Crossref journal-article

Proceedings of the National Academy of Sciences

Proceedings of the National Academy of Sciences (341)

Abstract

As a direct simulation of a multistep proton transfer reaction involving protein residues, the proton relay shuttle between A and I forms of green fluorescent protein (GFP) is simulated in atomic detail by using a special molecular dynamics simulation technique. Electronic excitation of neutral chromophore in wild-type GFP is generally followed by excited-state proton transfer to a nearby glutamic acid residue via a water molecule and a serine residue. Here we show that the second and third transfer steps occur ultrafast on time scales of several tens of femtoseconds. Proton back-shuttle in the ground state is slower and occurs in a different sequence of events. The simulations provide atomic models of various intermediates and yield realistic rate constants for proton transfer events. In particular, we argue that the I form observed spectroscopically under equilibrium conditions may differ from the I form observed as a fast intermediate by an anti to syn rotation of the carboxyl proton of neutral Glu-222.

Bibliography

Lill, M. A., & Helms, V. (2002). Proton shuttle in green fluorescent protein studied by dynamic simulations. Proceedings of the National Academy of Sciences, 99(5), 2778â2781.

Authors 2

Markus A. Lill (first)
Volkhard Helms (additional)

References 28 Referenced 127

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 10:37 a.m.)
Deposited	3 years, 4 months ago (April 12, 2022, 2:45 p.m.)
Indexed	1 year ago (Aug. 12, 2024, 8:31 a.m.)
Issued	23 years, 5 months ago (March 5, 2002)
Published	23 years, 5 months ago (March 5, 2002)
Published Online	23 years, 5 months ago (March 5, 2002)
Published Print	23 years, 5 months ago (March 5, 2002)

Funders 0

None

BibTeX

@article{Lill_2002, title={Proton shuttle in green fluorescent protein studied by dynamic simulations}, volume={99}, ISSN={1091-6490}, url={http://dx.doi.org/10.1073/pnas.052520799}, DOI={10.1073/pnas.052520799}, number={5}, journal={Proceedings of the National Academy of Sciences}, publisher={Proceedings of the National Academy of Sciences}, author={Lill, Markus A. and Helms, Volkhard}, year={2002}, month=mar, pages={2778–2781} }

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