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  Shift of the Special Pair Redox Potential:  Electrostatic Energy Computations of Mutants of the Reaction Center from Rhodobacter sphaeroides

Muegge, I., Apostolakis, J., Ermler, U., Fritzsch, G., Lubitz, W., & Knapp, E. (1996). Shift of the Special Pair Redox Potential:  Electrostatic Energy Computations of Mutants of the Reaction Center from Rhodobacter sphaeroides. Biochemistry, 35(25), 8359-8370. doi:10.1021/bi952214c.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0007-595C-F Version Permalink: http://hdl.handle.net/21.11116/0000-0007-595D-E
Genre: Journal Article

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 Creators:
Muegge, Ingo1, Author
Apostolakis, Joannis1, Author
Ermler, Ulrich2, Author              
Fritzsch, Günter2, Author              
Lubitz, Wolfgang3, Author
Knapp, E.W.1, Author
Affiliations:
1Freie Universität Berlin, Fachbereich Chemie, Institut für Kristallographie, Takustrasse 6, D-14195 Berlin, Germany, ou_persistent22              
2Department of Molecular Membrane Biology, Max Planck Institute of Biophysics, Max Planck Society, ou_2068290              
3Technische Universität Berlin, Max-Volmer-Institut, Strasse des 17. Juni 135, D-10623 Berlin, ou_persistent22              

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Free keywords: Genetics; Crystal structure; Chemical structure; Oxygen; Noncovalent interactions
 Abstract: Shifts of the special pair redox potential of the photosynthetic reaction center of Rhodobacter sphaeroides are considered for several point mutations [Lin, X., Murchison, H. A., Nagarijan, V., Parson, W. W., Allen, J. P., & Williams, J. C. (1994) Proc. Natl. Acad. Sci. U.S.A. 91, 10265−10269] in the neighborhood of the special pair. The shifts are calculated from electrostatic energies by solving Poisson's equation for energy-minimized structures of the reaction center. Different conditions for the evaluation of the electrostatic energy are probed. To test the influence of the hydrogen bonding at the acetyl groups of the special pair, the orientation and torsion potential of the acetyl groups are varied. The calculated shifts of the midpoint potential of double and triple mutants can approximately be obtained from the corresponding shifts of the single point mutations. The calculated shifts agree with the measured values for all single and double mutants considered. However, a clear decision between different acetyl group conformations was only possible for the mutants HF(L168) and HF(L168) + LH(L131) where the calculated shifts of the redox potential agree with experiments only if the acetyl oxygen atom at DM points toward the Mg2+ ion of DL. This is corroborated by computations of the interaction energy of the acetyl group at DM, which adopts a lower value in the wild-type reaction center if its oxygen atom is bonded to the Mg2+ ion of DL.

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Language(s): eng - English
 Dates: 1995-09-151996-06-251996-01-01
 Publication Status: Published in print
 Pages: 12
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/bi952214c
PMID: 8679594
 Degree: -

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Title: Biochemistry
Source Genre: Journal
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Publ. Info: Columbus, Ohio : American Chemical Society
Pages: - Volume / Issue: 35 (25) Sequence Number: - Start / End Page: 8359 - 8370 Identifier: ISSN: 0006-2960
CoNE: https://pure.mpg.de/cone/journals/resource/954925384103