Tuning of retinal twisting in bacteriorhodopsin controls the directionality of the early photocycle steps

J Phys Chem B. 2005 Aug 11;109(31):14786-8. doi: 10.1021/jp0531255.

Abstract

Productive proton pumping by bacteriorhodopsin requires that, after the all-trans to 13-cis photoisomerization of the retinal chromophore, the photocycle proceeds with proton transfer and not with thermal back-isomerization. The question of how the protein controls these events in the active site is addressed here using quantum mechanical/molecular mechanical reaction-path calculations. The results indicate that, while retinal twisting significantly contributes to lowering the barrier for the thermal cis-trans back-isomerization, the rate-limiting barrier for this isomerization is still 5-6 kcal/mol larger than that for the first proton-transfer step. In this way, the retinal twisting is finely tuned so as to store energy to drive the subsequent photocycle while preventing wasteful back-isomerization.

Publication types

  • Letter
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Bacteriorhodopsins / chemistry*
  • Isomerism
  • Models, Molecular
  • Molecular Structure
  • Photochemistry
  • Retinaldehyde / chemistry*
  • Time Factors

Substances

  • Bacteriorhodopsins
  • Retinaldehyde