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Journal Article

On the structural intricacies of a metabolic precursor: Direct spectroscopic detection of water-induced conformational reshaping of mevalonolactone

MPS-Authors
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Domingos,  S. R.
Structure and Dynamics of Cold and Controlled Molecules, Independent Research Groups, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Deutsches Elektronen-Synchrotron DESY;

/persons/resource/persons188136

Pérez,  C.
Structure and Dynamics of Cold and Controlled Molecules, Independent Research Groups, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Deutsches Elektronen-Synchrotron DESY;

/persons/resource/persons22077

Schnell,  M.
Structure and Dynamics of Cold and Controlled Molecules, Independent Research Groups, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Deutsches Elektronen-Synchrotron DESY;
Christian-Albrechts-Universität zu Kiel;

External Resource

https://dx.doi.org/10.1063/1.4997162
(Publisher version)

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1.4997162.pdf
(Publisher version), 4MB

Supplementary Material (public)

mv_SI.pdf
(Supplementary material), 2MB

Citation

Domingos, S. R., Pérez, C., & Schnell, M. (2017). On the structural intricacies of a metabolic precursor: Direct spectroscopic detection of water-induced conformational reshaping of mevalonolactone. The Journal of Chemical Physics, 147(12): 124310. doi:10.1063/1.4997162.


Cite as: https://hdl.handle.net/21.11116/0000-0001-9DB3-4
Abstract
We use high-resolution rotational spectroscopy to investigate the structural intricacies of the lactone form of mevalonic acid, precursor of the mevalonate pathway. By combining microwave spectroscopy with supersonic expansions and quantum-chemical calculations, we determine the two most stable conformations of the precursor. Complementary micro-solvation studies reveal that aggregation of the first water molecule induces a substantial structural rearrangement comprising a hydroxy rotation and an endocyclic core torsion to create a favourable geometry to accommodate the water molecule. We discuss the conformational aspects of the precursor in isolation and under micro-hydrated conditions.