Computational investigation of the electron transfer complex between neuroglobin and cytochrome c. Issue 11 (2nd November 2017)

• Record Type: Journal Article
• Authors: Zanetti Polzi, Laura; Battistuzzi, Gianantonio; Borsari, Marco; Pignataro, Marcello; Paltrinieri, Licia; Daidone, Isabella; Bortolotti, Carlo Augusto
• Is Part Of: Supramolecular chemistry. Volume 29:Issue 11(2017)
• Page Start: 846
• Page End: 852
• Publication Date: 2017-11-02
• Subjects: Hexa-coordinated globins -- reorganization energy -- electron transfer -- molecular dynamics simulation -- reduction potential; Macromolecules -- Periodicals; Supramolecular chemistry -- Periodicals; 547.005
• DOI: 10.1080/10610278.2017.1377342
• Languages: English
• ISSNs: 1061-0278

Abstract

Abstract: Neuroglobin (Ngb) was the first vertebrate nerve globin to be identified. Since then, different physiological roles have been hypothesised for this hexa-coordinated globin, but its function is far from being unambiguously assigned. In a previous work, we collected first evidences of Ngb potentially taking part to electron transfer (ET) processes in vivo, investigating the redox thermodynamics of this globin. Here, we perform a computational investigation on the complex between Ngb and its putative in vivo partner cyt c and on the ET process between the two species. The simulated structure of the complex is amenable for ET in terms of distance and relative protein orientation. Moreover, the redox-dependent stability of the predicted Ngb-cyt c adduct and the very good agreement between calculated determinants to the ET rate and those of paradigmatic metalloproteins acting as electron shuttles all support a potential role of neuroglobin as an electron transfer species. Abstract :