title: Internal switches modulating electron tunneling currents in respiratory complex III.
abstract: In different X-ray crystal structures of bc1 complex, some of the key residues of electron tunneling pathways are observed in different conformations; here we examine their relative importance in modulating electron transfer and propose their possible gating function in the Q-cycle. The study includes inter-monomeric electron transfer; here we provide atomistic details of the reaction, and discuss the possible roles of inter-monomeric electronic communication in bc(1) complex. Binding of natural ligands or inhibitors leads to local conformational changes which propagate through protein and control the conformation of key residues involved in the electron tunneling pathways. Aromatic-aromatic interactions are highly utilized in the communication network since the key residues are aromatic in nature. The calculations show that there is a substantial change of the electron transfer rates between different redox pairs depending on the different conformations acquired by the key residues of the complex.
authors.affiliation: Department of Chemistry, University of California, One Shields Avenue, Davis, CA 95616, United States.
authors.forename: Muhammad A
authors.initials: MA
authors.lastname: Hagras
authors.affiliation: Department of Chemistry, University of California, One Shields Avenue, Davis, CA 95616, United States.
authors.forename: Alexei A
authors.initials: AA
authors.lastname: Stuchebrukhov
mesh_terms: D018360:Crystallography, X-Ray; D045304:Cytochromes c / Q000737:chemistry* / Q000378:metabolism; D004579:Electron Transport; D014450:Electron Transport Complex III / Q000737:chemistry* / Q000235:genetics / Q000378:metabolism; D004583:Electrons; D006418:Heme / Q000737:chemistry* / Q000378:metabolism; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D009154:Mutation; D010084:Oxidation-Reduction; D010649:Phenylalanine / Q000737:chemistry / Q000235:genetics / Q000378:metabolism; D011485:Protein Binding; D011487:Protein Conformation
chemical_list: D006418:Heme; D010649:Phenylalanine; D045304:Cytochromes c; D014450:Electron Transport Complex III
keywords: Aromatic–aromatic interactions; Electron tunneling; Internal switch; bc1 complex