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Structure–Energy Relationships of Halogen Bonds in Proteins
Apr 22, 2017 - 10:30 PM - by nmrlearner
nmrlearner's Avatar Structure–Energy Relationships of Halogen Bonds in Proteins



Biochemistry
DOI: 10.1021/acs.biochem.7b00022



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0 Replies | 3 Views
[NMR paper] Nanodiscs for INPHARMA NMR Characterization of GPCRs: Ligand Binding to the Human A2A Adenosine Receptor.
Apr 22, 2017 - 10:30 PM - by nmrlearner
nmrlearner's Avatar Nanodiscs for INPHARMA NMR Characterization of GPCRs: Ligand Binding to the Human A2A Adenosine Receptor.

Related Articles Nanodiscs for INPHARMA NMR Characterization of GPCRs: Ligand Binding to the Human A2A Adenosine Receptor.

Angew Chem Int Ed Engl. 2017 Apr 21;:

Authors: Fredriksson K, Lottmann P, Hinz S, Onila I, Shymanets A, Harteneck C, Müller CE, Griesinger C, Exner TE

Abstract
G-protein-coupled-receptors (GPCRs) are of fundamental importance for signal transduction through cell membranes. This makes them important drug targets, but structure-based drug design (SBDD) is still hampered by the limitations for structure determination of unmodified GPCRs. We show that the interligand NOEs for pharmacophore mapping (INPHARMA) method can provide valuable information on ligand poses inside the binding site of the unmodified human A2A adenosine receptor reconstituted in nanodiscs. By comparing experimental INPHARMA spectra with back-calculated spectra based on ligand poses obtained from molecular dynamics simulations, a complex structure for A2A R with the low-affinity ligand 3-pyrrolidin-1-ylquinoxalin-2-amine was determined based on the X-ray structure of ligand ZM-241,358 in complex with a modified A2A R.


PMID: 28429411 [PubMed - as supplied by publisher]



... [Read More]
0 Replies | 3 Views
ExploitingUniformly 13C-Labeled Carbohydrates for ProbingCarbohydrate–Protein Interactions by NMR Spectroscopy
Apr 22, 2017 - 7:21 AM - by nmrlearner
nmrlearner's Avatar ExploitingUniformly 13C-Labeled Carbohydrates for ProbingCarbohydrate–Protein Interactions by NMR Spectroscopy

Gustav Nestor, Taigh Anderson, Stefan Oscarson and Angela M. Gronenborn



Journal of the American Chemical Society
DOI: 10.1021/jacs.7b01929




Source: Journal of the American Chemical Society
0 Replies | 3 Views
Atomic-level motion may drive bacteria's ability to evade immune system defenses - Science Daily
Apr 22, 2017 - 7:21 AM - by nmrlearner
nmrlearner's Avatar
Science Daily


Atomic-level motion may drive bacteria's ability to evade immune system defenses
Science Daily
Through the use of nuclear magnetic resonance spectroscopy, he and colleagues measured the movement of atoms in CzrA and identified those most affected by zinc. They then "swapped" these atoms out with different amino acids and found that the protein ...

and more »

Atomic-level motion may drive bacteria's ability to evade immune system defenses -... [Read More]
0 Replies | 2 Views
[NMR paper] Beyond Structural Biology to Functional Biology: Solid-State NMR Experiments and Strategies for Understanding the M2 Proton Channel Conductance.
Apr 21, 2017 - 3:35 PM - by nmrlearner
nmrlearner's Avatar Beyond Structural Biology to Functional Biology: Solid-State NMR Experiments and Strategies for Understanding the M2 Proton Channel Conductance.

Related Articles Beyond Structural Biology to Functional Biology: Solid-State NMR Experiments and Strategies for Understanding the M2 Proton Channel Conductance.

J Phys Chem B. 2017 Apr 20;:

Authors: Qin H, Miao Y, Cross TA, Fu R

Abstract
In terms of structural biology, solid-state NMR experiments and strategies have been well established for resonance assignments leading to the determination of three-dimensional structures of insoluble membrane proteins in their native-like environment. It is also known that NMR has the unique capabilities to characterize structure-function relationships of membrane-bound biological systems beyond structural biology. Here, we report on solid-state NMR experiments and strategies for extracting functional activities on a sub-msec time scale. Specifically, we use the His37-labeled full length M2 (M2FL) protein of Influenza A virus embedded in synthetic lipid bilayers as an example to characterize the proton conduction mechanism and kinetics. The integral membrane M2 protein assembles as a tetrameric bundle to form a proton-conducting channel that is activated by low pH and is essential for the viral lifecycle. Our results present convincing evidence for the formation of imidazolium-imidazole hydrogen-bonds in... [Read More]
0 Replies | 9 Views
Extruded dielectric sample tubes of complex cross section for EPR signal enhancement of aqueous samples
Apr 21, 2017 - 3:35 PM - by nmrlearner
nmrlearner's Avatar From The DNP-NMR Blog:

Extruded dielectric sample tubes of complex cross section for EPR signal enhancement of aqueous samples

p.p1 {margin: 0.0px 0.0px 0.0px 36.0px; text-indent: -36.0px; font: 12.0px Helvetica}
Sidabras, J.W., R.R. Mett, and J.S. Hyde, Extruded dielectric sample tubes of complex cross section for EPR signal enhancement of aqueous samples. J Magn Reson, 2017. 277: p. 45-51.


https://www.ncbi.nlm.nih.gov/pubmed/28226294


This paper builds on the work of Mett and Hyde (2003) and Sidabras et al. (2005) where multiple flat aqueous sample cells placed perpendicular to electric fields in microwave cavities were used to reduce the RF losses and increase the EPR signal. In this work, we present three novel sample holders for loop-gap resonators (LGRs) and cylindrical cavity geometries. Two sample holders have been commissioned and built by polytetrafluoroethylene (PTFE) extrusion techniques: a 1mm O.D. capillary with a septum down the middle, named DoubleDee, and a 3.5mm O.D. star shaped sample holder, named AquaStar. Simulations and experimental results at X-band show that the EPR signal intensity increases by factors of 1.43 and 3.87 in the DoubleDee and AquaStar respectively, over the current TPX 0.9mm O.D. sample tube in a two-loop-one-gap LGR. Finally, combining the insight gained from the constructed sample holders and finite-element solutions, a third multi-lumen sample holder for a cylindrical TE011 cavity is optimized, named AquaSun, where simulations show an EPR signal... [Read More]
0 Replies | 8 Views
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