Atomic Resolution Modeling of the Ferredoxin:[FeFe] Hydrogenase Complex from Chlamydomonas reinhardtii
The [FeFe] hydrogenases HydA1 and HydA2 in the green alga Chlamydomonas reinhardtii catalyze the final reaction in a remarkable metabolic pathway allowing this photosynthetic organism to produce H2 from water in the chloroplast. A [2Fe-2S] ferredoxin is a critical branch point in electron flow from Photosystem I toward a variety of metabolic fates, including proton reduction by hydrogenases. To better understand the binding determinants involved in ferredoxin:hydrogenase interactions, we have modeled Chlamydomonas PetF1 and HydA2 based on amino-acid sequence homology, and produced two promising electron-transfer model complexes by computational docking. To characterize these models, quantitative free energy calculations at atomic resolution were carried out, and detailed analysis of the interprotein interactions undertaken. The protein complex model we propose for ferredoxin:HydA2 interaction is energetically favored over the alternative candidate by 20kcal/mol. This proposed model of the electron-transfer complex between PetF1 and HydA2 permits a more detailed view of the molecular events leading up to H2 evolution, and suggests potential mutagenic strategies to modulate electron flow to HydA2.
- Research Organization:
- National Renewable Energy Lab. (NREL), Golden, CO (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC36-08GO28308
- OSTI ID:
- 981976
- Journal Information:
- Biophysical Journal, Vol. 93, Issue November 2007; ISSN 0006-3495
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
09 BIOMASS FUELS
59 BASIC BIOLOGICAL SCIENCES
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
BIOLOGICAL PATHWAYS
CHLAMYDOMONAS
COMPLEXES
ELECTRON TRANSFER
ELECTRONS
EVOLUTION
FERREDOXIN
FREE ENERGY
HYDROGENASES
INTERACTIONS
LICENSES
POTENTIALS
PROTEINS
PROTONS
REDUCTION
RESOLUTION
SIMULATION
WATER
Computational Sciences