Solid-state #NMR unveils #fluoride #ion_channel permeation mechanism.

#Fluc_Ec1

https://phys.org/news/2023-09-solid-state-nmr-unveils-fluoride-ion.html

New paper. A total of about 10 years of work.

Approximately 40% of all proteins are intrinsically disordered or contain intrinsically disordered regions. So far, it was widely believed that these regions always had a random coil secondary structure. We show that this is not necessarily the case.

We applied the replica method to a generalized Langevin equation to describe the structure of AXR3, which is a co-receptor of the plant growth hormone auxin, and found that it adopts a number of distinct, different tertiary structures. Of these, two are particularly stable, almost equally probable, and account for 90% of the conformations. The results are confirmed by NMR spectroscopy and circular dichroism experiments. This shows that intrinsic disorder does not always mean a constantly disordered structure, such as a random coil or a Gaussian self-avoiding walk. Rather, disorder can arise as an ensemble effect of a glassy energy landscape, in which a protein can exist in a mixture of separate folded structures, with an energy barrier that may also induce symmetry breaking and the effective loss of ergodicity, depending on its height.

The fact that the first fully characterized example of such cases is a plant protein from the auxin system is an added bonus. 😎

#computationalbiology #biology #biophysics #statistical #physics #Complexity #ComplexSystems #plantbiology #hormones #auxin #moleculardynamics #simulation #NMR #circulardichroism #structure #disorder #IDP #IDR

https://www.pnas.org/doi/10.1073/pnas.2221286120

Our recent research in PNAS 👇 reveals the dynamic world of enzymes like never before!

We used NMR spectroscopy and CPMG relaxations to unveil hidden conformations, connecting them to enzymatic activity and inhibitor potency. Likely important for drug design! #NMR #Enzymes #PNAS

https://doi.org/10.1073/pnas.2310910120

We are pleased to announce that we have now added PSSPred to #NMROnline – ELECTRO, to provide the secondary structure predictions required for Mars assignment.

@bioinformatics @biophysics @chemistry @compchem @nmrchat @physics @strucbio

#biochemistry #bioinformatics #biology #biophysics #chemistry #CompChem #metabolomics #NMR #NMRChat #physics #SoftwareDevelopment #SoftwareEngineering #StructuralBiology #WebDev