ArticleThe journal of physical chemistry. B2011
Conformational analysis of a nitroxide side chain in an α-helix with density functional theory.
Article in The journal of physical chemistry. B, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 26 papers.
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Who cites it
26 citing papers in PubMed, 39 citations in OpenAlex.
- A dynamic duo: Copper metalloregulators and continuous-wave electron spin resonance spectroscopy.Biophysical reports · 2026Review
- A Highly Ordered Nitroxide Side Chain for Distance Mapping and Monitoring Slow Structural Fluctuations in Proteins.Applied magnetic resonance · 2024Article
- Different Biophysical Properties of Cell Surface α2,3- and α2,6-Sialoglycans Revealed by Electron Paramagnetic Resonance Spectroscopic Studies.The journal of physical chemistry. B · 2023Article
- Is Cys(MTSL) the Best α-Amino Acid Residue to Electron Spin Labeling of Synthetically Accessible Peptide Molecules with Nitroxides?ACS omega · 2022Article
- Spin Labeling of Surface Cysteines Using a Bromoacrylaldehyde Spin Label.Applied magnetic resonance · 2021Article
- Structural and dynamic origins of ESR lineshapes in spin-labeled GB1 domain: the insights from spin dynamics simulations based on long MD trajectories.Scientific reports · 2020Article
- A Dynamic Protein-Protein Coupling between the TonB-Dependent Transporter FhuA and TonB.Biochemistry · 2018Article
- Structure of the Ebola virus envelope protein MPER/TM domain and its interaction with the fusion loop explains their fusion activity.Proceedings of the National Academy of Sciences of the United States of America · 2017Article
- Allosteric Signaling Is Bidirectional in an Outer-Membrane Transport Protein.Biophysical journal · 2016Article
- Relative Orientation of POTRA Domains from Cyanobacterial Omp85 Studied by Pulsed EPR Spectroscopy.Biophysical journal · 2016Article
- Munc18-1 and the Syntaxin-1 N Terminus Regulate Open-Closed States in a t-SNARE Complex.Structure (London, England : 1993) · 2016Article
- Synaptotagmin-1 binds to PIP(2)-containing membrane but not to SNAREs at physiological ionic strength.Nature structural & molecular biology · 2015Article
- Simulating the distance distribution between spin-labels attached to proteins.The journal of physical chemistry. B · 2015Article
- Identifying and quantitating conformational exchange in membrane proteins using site-directed spin labeling.Accounts of chemical research · 2014Review
- Technological advances in site-directed spin labeling of proteins.Current opinion in structural biology · 2013Review
- Advances in NMR structures of integral membrane proteins.Current opinion in structural biology · 2013Review
- Structure and dynamics of an imidazoline nitroxide side chain with strongly hindered internal motion in proteins.Journal of magnetic resonance (San Diego, Calif. : 1997) · 2013Article
- A strongly absorbing class of non-natural labels for probing protein electrostatics and solvation with FTIR and 2D IR spectroscopies.The journal of physical chemistry. B · 2013Article
- Structural refinement from restrained-ensemble simulations based on EPR/DEER data: application to T4 lysozyme.The journal of physical chemistry. B · 2013Article
- Apo-intermediate in the transport cycle of lactose permease (LacY).Proceedings of the National Academy of Sciences of the United States of America · 2012Article
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Authors and funding
4 authors at 1 institution in 1 country.
Funding
Abstract
In site directed spin labeling, a nitroxide side chain is introduced at a selected site in a protein; the most commonly used is a disulfide-linked side chain designated R1. The electron paramagnetic resonance (EPR) spectra of R1, and the interspin distance between pairs of R1 residues as determined by dipolar EPR spectroscopy, encode a wealth of information on the protein structure and dynamics. However, extracting this information requires structural and dynamical models of the R1 side chain, that is, the favored rotamers, the intraresidue interactions that stabilize them, and the internal modes of motion. X-ray crystal structures of R1 in proteins have revealed a set of preferred rotamers in the crystal lattice. To identify the intraresidue interactions that stabilize particular rotamers of R1 in the absence of interactions with nearby side chains in a helix, and to evaluate models for the internal motion of the side chain, quantum mechanical calculations were performed on a relevant fragment of R1 in a 10-residue α-helix. Relative rotamer energies were determined in the gas phase, and solvation energies were estimated from a continuum solvent model that includes both electrostatic and hydrophobic contributions. The results identified preferred rotamers that are in agreement with the X-ray crystallographic studies. The rotamers are apparently stabilized by intraresidue sulfur-backbone interactions, suggesting that the preferred rotamers may be the same at all solvent-exposed helix sites.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.