DataVXThe Journal of Physical Chemistry LettersPaper
journal article·2017-03-16Open access

Internal Dynamics of the 3-Pyrroline-N-Oxide Ring in Spin-Labeled Proteins

Philipp Consentius, Bernhard Loll, Ulrich Gohlke, Claudia Alings, Carsten Müller, Robert Müller, Christian Teutloff, Udo Heinemann, Martin Kaupp, Markus C. Wahl, Thomas Risse

The Journal of Physical Chemistry Letters· Volume 8· Issue 6
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Source abstract

Abstract

Site-directed spin labeling is a versatile tool to study structure as well as dynamics of proteins using EPR spectroscopy. Methanethiosulfonate (MTS) spin labels tethered through a disulfide linkage to an engineered cysteine residue were used in a large number of studies to extract structural as well as dynamic information on the protein from the rotational dynamics of the nitroxide moiety. The ring itself was always considered to be a rigid body. In this contribution, we present a combination of high-resolution X-ray crystallography and EPR spectroscopy of spin-labeled protein single crystals demonstrating that the nitroxide ring inverts fast at ambient temperature while exhibiting nonplanar conformations at low temperature. We have used quantum chemical calculations to explore the potential energy that determines the ring dynamics as well as the impact of the geometry on the magnetic parameters probed by EPR spectroscopy.
Source: openalex_inverted_index · Quality: baseline

Research context

OpenAlex topics: Electron Spin Resonance Studies · Lanthanide and Transition Metal Complexes · Magnetism in coordination complexes

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Institute of Chemistry and Biochemistry, Freie Universität Berlin, Takustraße 3, 14195 Berlin, Germany

Institute of Chemistry and Biochemistry, Laboratory of Structural Biochemistry, Freie Universität Berlin, Takustraße 6, 14195 Berlin, Germany

Max Delbrück Center for Molecular Medicine in the Helmholtz Association, Robert-Rössle-Straße 10, 13125 Berlin, Germany

Institute of Chemistry, Technische Universität Berlin, Sekr. C7, Straße des 17. Juni 135, 10623 Berlin, Germany

Department of Physics, Freie Universität Berlin, Arnimallee 14, D-14195 Berlin, Germany

Berlin Joint EPR Laboratory, Freie Universität Berlin, 14195 Berlin, Germany

Helmholtz-Zentrum Berlin für Materialien und Energie, Macromolecular Crystallography, Albert-Einstein-Straße 15, D-12489 Berlin, Germany

Funding

Deutsche Forschungsgemeinschaft

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