Side Chain Dynamics of the Trifluoroacetone Cysteine Derivative Characterized by F NMR Relaxation and Molecular Dynamics Simulations.

08:00 EDT 11th April 2019 | BioPortfolio

Summary of "Side Chain Dynamics of the Trifluoroacetone Cysteine Derivative Characterized by F NMR Relaxation and Molecular Dynamics Simulations."

F NMR spectroscopy is a powerful tool for the study of the structures, dynamics, and interactions of proteins bearing cysteine residues chemically modified with a trifluoroacetone group (CYF residue). F NMR relaxation rates for the fluoromethyl group of CYF residues are sensitive to overall rotational tumbling of proteins, fast rotation about the CF methyl axis, as well as the internal motion of the CYF side chain. To develop a quantitative understanding of these various motional contri-butions, we used the model free approach to extend expressions for F- T NMR relaxation to include side chain motions for the CYF residue. We complemented the NMR studies with atomic views of methyl rotation and side chain motions using molecular dynamics simulations. This combined methodology allows for quantitative separation of the contributions of fast pico- to nanosecond dynamics from micro- to millisecond exchange processes to the F linewidth, and highlights the utility of the CYF residue as a sensitive reporter of side chain environment and dynamics in proteins.


Journal Details

This article was published in the following journal.

Name: The journal of physical chemistry. B
ISSN: 1520-5207


DeepDyve research library

PubMed Articles [15314 Associated PubMed Articles listed on BioPortfolio]

Cyclization and Relaxation Dynamics of Finite-Length Collapsed Self-Avoiding Polymers.

We study the cyclization and relaxation dynamics of ideal as well as interacting polymers as a function of chain length N. For the cyclization time τ_{cyc} of ideal chains we recover the known scalin...

Elucidating the internal structure and dynamics of α-chitin by 2DPASS-MAS-NMR and spin-lattice relaxation measurements.

The structure and dynamics of the second most abundant biopolymer α-chitin were studied by high resolution solid state C cross-polarization magic angle spinning nuclear magnetic resonance (CP-MAS-NMR...

Interplay of Cysteine Exposure and Global Protein Dynamics in Small-molecule Recognition by a Regulator of G-protein Signaling Protein.

Regulator of G protein signaling (RGS) proteins play a pivotal role in regulation of G protein-coupled receptor (GPCR) signaling and are therefore becoming an increasingly important therapeutic target...

Influence of side chain isomerism on the rigidity of poly(3-alkylthiophenes) in solutions revealed by neutron scattering.

Using small-angle neutron scattering, we conducted a detailed conformational study of poly(3-alkylthiophene) solutions in deuterated dichlorobenzene. The focus was placed on addressing the influence o...

Orientational dependencies of dynamics and relaxation of multiple quantum NMR coherences in one-dimensional systems.

Dynamics and relaxation, or decoherence, of multiple quantum (MQ) coherences are investigated experimentally and theoretically for different orientations of a single crystal of fluorapatite with respe...

Clinical Trials [4448 Associated Clinical Trials listed on BioPortfolio]

Glutathione Levels and Compulsivity

The investigators will examine whether compulsivity in those who score above-average (but below clinical cut-off) on an eating disorder questionnaire can be altered by 9 days of N-acetyl c...

Se-Methyl-Seleno-L-Cysteine or Selenomethionine in Preventing Prostate Cancer in Healthy Participants

This randomized phase I trial studies the side effects and the best dose of Se-methyl-seleno-L-cysteine or selenomethionine in preventing prostate cancer in healthy participants. Chemoprev...

Pilot Study of Anti-oxidant Supplementation With N-Acetyl Cysteine in Stage 0/I Breast Cancer

NAC is the N-acetyl derivative of the naturally occurring amino acid, L-cysteine. It is a common over-the-counter supplement and also is available as an injectable pharmaceutical that prot...

Phase III Study of L-Cysteine in Patients With Erythropoietic Protoporphyria

OBJECTIVES: I. Determine the long-term efficacy and safety of L-cysteine in the prevention photosensitivity in patients with erythropoietic protoporphyria.

A Medium Chain Triglyceride Intervention for Patients With Alzheimer Disease

The purpose of this study is to determine safety, tolerability, and pharmacokinetics/dynamics of a ketogenic dietary supplement containing medium chain triglycerides (MCTs) in patients wit...

Medical and Biotech [MESH] Definitions

Polyunsaturated side-chain quinone derivative which is an important link in the electron transport chain of green plants during the photosynthetic conversion of light energy by photophosphorylation into the potential energy of chemical bonds.

A group of antibiotics that contain 6-aminopenicillanic acid with a side chain attached to the 6-amino group. The penicillin nucleus is the chief structural requirement for biological activity. The side-chain structure determines many of the antibacterial and pharmacological characteristics. (Goodman and Gilman's The Pharmacological Basis of Therapeutics, 8th ed, p1065)

A zinc-binding domain defined by the sequence Cysteine-X2-Cysteine-X(9-39)-Cysteine-X(l-3)-His-X(2-3)-Cysteine-X2-Cysteine -X(4-48)-Cysteine-X2-Cysteine, where X is any amino acid. The RING finger motif binds two atoms of zinc, with each zinc atom ligated tetrahedrally by either four cysteines or three cysteines and a histidine. The motif also forms into a unitary structure with a central cross-brace region and is found in many proteins that are involved in protein-protein interactions. The acronym RING stands for Really Interesting New Gene.

A mitochondrial cytochrome P450 enzyme that catalyzes the side-chain cleavage of C27 cholesterol to C21 pregnenolone in the presence of molecular oxygen and NADPH-FERRIHEMOPROTEIN REDUCTASE. This enzyme, encoded by CYP11A1 gene, catalyzes the breakage between C20 and C22 which is the initial and rate-limiting step in the biosynthesis of various gonadal and adrenal steroid hormones.

An enzyme that catalyzes the conversion of L-CYSTEINE to 3-sulfinoalanine (3-sulfino-L-alanine) in the CYSTEINE metabolism and TAURINE and hypotaurine metabolic pathways.

Quick Search


DeepDyve research library

Searches Linking to this Article