Protein-ligand interactions can be detected by observing changes in the transverse relaxation rates of the ligand upon binding. The ultrafast NMR technique, which correlates the chemical shift with the transverse relaxation rate, allows for the simultaneous acquisition of R(2) for carbon spins at different positions. In combination with dissolution dynamic nuclear polarization (D-DNP), where the signal intensity is enhanced by thousands of times, the R(2) values of several carbon signals from...
[NMR paper] Ligand 1 H NMR Chemical Shifts as Accurate Reporters for Protein-Ligand Binding Interfaces in Solution
Ligand 1 H NMR Chemical Shifts as Accurate Reporters for Protein-Ligand Binding Interfaces in Solution
The availability of high-resolution 3D structural information is crucial for investigating guest-host systems across a wide range of fields. In the context of drug discovery, the information is routinely used to establish and validate structure-activity relationships, grow initial hits from screening campaigns, and to guide molecular docking. For the generation of protein-ligand complex structural information, X-ray crystallography is the experimental method of choice, however, with...
nmrlearner
Journal club
0
11-13-2023 06:35 PM
[ASAP] Ultrafast Fragment Screening Using Photo-Hyperpolarized (CIDNP) NMR
Ultrafast Fragment Screening Using Photo-Hyperpolarized (CIDNP) NMR
Felix Torres, Matthias Bu?tikofer, Gabriela R. Stadler, Alois Renn, Harindranath Kadavath, Raitis Bobrovs, Kristaps Jaudzems, and Roland Riek
https://pubs.acs.org/cms/10.1021/jacs.3c01392/asset/images/medium/ja3c01392_0009.gif
Journal of the American Chemical Society
DOI: 10.1021/jacs.3c01392
Ultrafast Single-Scan 2D NMR Spectroscopic Detection of a PHIP-Hyperpolarized Protease Inhibitor #PHIP
From The DNP-NMR Blog:
Ultrafast Single-Scan 2D NMR Spectroscopic Detection of a PHIP-Hyperpolarized Protease Inhibitor #PHIP
Kiryutin, Alexey S., Grit Sauer, Daniel Tietze, Martin Brodrecht, Stephan Knecht, Alexandra V. Yurkovskaya, Konstantin L. Ivanov, Olga Avrutina, Harald Kolmar, and Gerd Buntkowsky. “Ultrafast Single-Scan 2D NMR Spectroscopic Detection of a PHIP-Hyperpolarized Protease Inhibitor.” Chemistry – A European Journal 25, no. 16 (March 15, 2019): 4025–30.
https://doi.org/10.1002/chem.201900079.
nmrlearner
News from NMR blogs
0
05-06-2019 04:47 PM
[NMR paper] Solution NMR Studies of the Ligand-Binding Domain of an Orphan Nuclear Receptor Reveals a Dynamic Helix in the Ligand-Binding Pocket.
Solution NMR Studies of the Ligand-Binding Domain of an Orphan Nuclear Receptor Reveals a Dynamic Helix in the Ligand-Binding Pocket.
Solution NMR Studies of the Ligand-Binding Domain of an Orphan Nuclear Receptor Reveals a Dynamic Helix in the Ligand-Binding Pocket.
Biochemistry. 2018 Mar 16;:
Authors: Daffern N, Chen Z, Zhang Y, Pick L, Radhakrishnan I
Abstract
The ligand-binding domains (LBD) of the NR5A subfamily of nuclear receptors activate transcription via ligand-dependent and ligand-independent mechanisms. The...
nmrlearner
Journal club
0
03-17-2018 12:12 PM
Dynamic UltraFast 2D EXchange SpectroscopY (UF-EXSY) of hyperpolarized substrates
From The DNP-NMR Blog:
Dynamic UltraFast 2D EXchange SpectroscopY (UF-EXSY) of hyperpolarized substrates
Leon Swisher, C., et al., Dynamic UltraFast 2D EXchange SpectroscopY (UF-EXSY) of hyperpolarized substrates. J Magn Reson, 2015. 257: p. 102-9.
http://www.ncbi.nlm.nih.gov/pubmed/26117655
Measuring Protein-Ligand Binding by Hyperpolarized Ultrafast NMR
Linear Mode
