Binding Site Recognition and Docking Dynamics of a Single Electron Transport Protein

Cytochrome c2

Abhishek Singharoy, Angela M. Barragan, Sundarapandian Thangapandian, Emad Tajkhorshid, Klaus Schulten

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Small diffusible redox proteins facilitate electron transfer in respiration and photosynthesis by alternately binding to their redox partners and integral membrane proteins and exchanging electrons. Diffusive search, recognition, binding, and unbinding of these proteins often amount to kinetic bottlenecks in cellular energy conversion, but despite the availability of structures and intense study, the physical mechanisms controlling redox partner interactions remain largely unknown. The present molecular dynamics study provides an all-atom description of the cytochrome c2-docked bc1 complex in Rhodobacter sphaeroides in terms of an ensemble of favorable docking conformations and reveals an intricate series of conformational changes that allow cytochrome c2 to recognize the bc1 complex and bind or unbind in a redox state-dependent manner. In particular, the role of electron transfer in triggering a molecular switch and in altering water-mediated interface mobility, thereby strengthening and weakening complex formation, is described. The results resolve long-standing discrepancies between structural and functional data.

Original languageEnglish (US)
Pages (from-to)12077-12089
Number of pages13
JournalJournal of the American Chemical Society
Volume138
Issue number37
DOIs
StatePublished - Sep 21 2016
Externally publishedYes

Fingerprint

Cytochromes c2
Binding sites
Electron Transport
Oxidation-Reduction
Carrier Proteins
Binding Sites
Proteins
Electrons
Rhodobacter sphaeroides
Photosynthesis
Molecular Dynamics Simulation
Energy conversion
Conformations
Molecular dynamics
Respiration
Membrane Proteins
Switches
Availability
Atoms
Kinetics

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

Cite this

Binding Site Recognition and Docking Dynamics of a Single Electron Transport Protein : Cytochrome c2. / Singharoy, Abhishek; Barragan, Angela M.; Thangapandian, Sundarapandian; Tajkhorshid, Emad; Schulten, Klaus.

In: Journal of the American Chemical Society, Vol. 138, No. 37, 21.09.2016, p. 12077-12089.

Research output: Contribution to journalArticle

Singharoy, Abhishek ; Barragan, Angela M. ; Thangapandian, Sundarapandian ; Tajkhorshid, Emad ; Schulten, Klaus. / Binding Site Recognition and Docking Dynamics of a Single Electron Transport Protein : Cytochrome c2. In: Journal of the American Chemical Society. 2016 ; Vol. 138, No. 37. pp. 12077-12089.
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