Color tuning in binding pocket models of the chlamydomonas-type channelrhodopsins

Kai Welke, Jan S. Frähmcke, Hiroshi Watanabe, Peter Hegemann, Marcus Elstner

Research output: Contribution to journalArticle

19 Citations (Scopus)

Abstract

We examined the shift of absorption maxima between the chlamydomonas-type channelrhodopsins (ChRs) and bacteriorhodopsin (BR). Starting from the BR X-ray structure, we modeled the color tuning in the binding pockets of the ChRs by mutating up to 28 amino acids in the vicinity of the chromophore. By applying the efficient self-consistent charge density functional tight binding (SCC-DFTB) method in a quantum mechanical/molecular mechanical (QM/MM) framework, including explicit polarization and calculating excitation energies with the semiempirical OM2/MRCI method and the ab initio SORCI method, we have shown that multiple mutations in the binding pocket of BR causes large hypsochromic shifts that are of the same order as the experimentally observed shifts of the absorption maxima between BR and the ChRs. This study further demonstrates that mutations in the proximity of the Schiff base and complex counterion lead to a stronger but more flexible interaction with the retinal, which could serve as a possible explanation for the spectral patterns found in the ChRs.

Original languageEnglish
Pages (from-to)15119-15128
Number of pages10
JournalJournal of Physical Chemistry B
Volume115
Issue number50
DOIs
Publication statusPublished - 2011 Dec 22
Externally publishedYes

Fingerprint

Chlamydomonas
Bacteriorhodopsins
Excitation energy
Chromophores
Charge density
Amino acids
Color
Tuning
tuning
Polarization
mutations
color
X rays
shift
imines
Mutation
chromophores
amino acids
Schiff Bases
proximity

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

Cite this

Color tuning in binding pocket models of the chlamydomonas-type channelrhodopsins. / Welke, Kai; Frähmcke, Jan S.; Watanabe, Hiroshi; Hegemann, Peter; Elstner, Marcus.

In: Journal of Physical Chemistry B, Vol. 115, No. 50, 22.12.2011, p. 15119-15128.

Research output: Contribution to journalArticle

Welke, Kai ; Frähmcke, Jan S. ; Watanabe, Hiroshi ; Hegemann, Peter ; Elstner, Marcus. / Color tuning in binding pocket models of the chlamydomonas-type channelrhodopsins. In: Journal of Physical Chemistry B. 2011 ; Vol. 115, No. 50. pp. 15119-15128.
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