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Pregled bibliografske jedinice broj: 1122295

Glycerol as a Substrate and Inactivator of Coenzyme B12‐Dependent Diol Dehydratase


Bilić, Luka; Barić, Danijela; Sandala, Gregory M; Smith, David M.; Kovačević, Borislav
Glycerol as a Substrate and Inactivator of Coenzyme B12‐Dependent Diol Dehydratase // Chemistry : a European journal, 27 (2021), 29; 7930-7941 doi:10.1002/chem.202100416 (međunarodna recenzija, članak, znanstveni)


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Naslov
Glycerol as a Substrate and Inactivator of Coenzyme B12‐Dependent Diol Dehydratase

Autori
Bilić, Luka ; Barić, Danijela ; Sandala, Gregory M ; Smith, David M. ; Kovačević, Borislav

Izvornik
Chemistry : a European journal (0947-6539) 27 (2021), 29; 7930-7941

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
B12-dependent Diol Dehydratase ; B12-Independent Glycerol Dehydratase ; Density functional calculations ; Enzyme catalysis ; Inactivation mechanism

Sažetak
Diol dehydratase dependent on coenzyme B12 (B12- dDDH) displays a peculiar feature of being inactivated by its native substrate glycerol (GOL). Surprisingly, the isofunctional enzyme B12- independent glycerol dehydratase (B12-iGDH) does not undergo suicide inactivation by GOL. Herein we present a series of QM/MM and MD calculations aimed at understanding the mechanisms of substrate-induced suicide inactivation in B12-dDDH and that of resistance of B12-iGDH to inactivation. We show that the first step in the enzymatic transformation of GOL, hydrogen abstraction, can occur from both ends of the substrate (either C1 or C3 of GOL). Whereas C1 abstraction in both enzymes leads to product formation, C3 abstraction in B12-dDDH results in the formation of a low energy radical intermediate, which is effectively trapped within a deep well on the potential energy surface. The long lifetime of this radical intermediate likely enables its side reactions, leading to inactivation. In B12-iGDH, by comparision, C3 abstraction is an endothermic step ; consequently, the resultant radical intermediate is not of low energy, and the reverse process of reforming the reactant is possible.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Ustanove:
Institut "Ruđer Bošković", Zagreb

Citiraj ovu publikaciju

Bilić, Luka; Barić, Danijela; Sandala, Gregory M; Smith, David M.; Kovačević, Borislav
Glycerol as a Substrate and Inactivator of Coenzyme B12‐Dependent Diol Dehydratase // Chemistry : a European journal, 27 (2021), 29; 7930-7941 doi:10.1002/chem.202100416 (međunarodna recenzija, članak, znanstveni)
Bilić, L., Barić, D., Sandala, G., Smith, D. & Kovačević, B. (2021) Glycerol as a Substrate and Inactivator of Coenzyme B12‐Dependent Diol Dehydratase. Chemistry : a European journal, 27 (29), 7930-7941 doi:10.1002/chem.202100416.
@article{article, year = {2021}, pages = {7930-7941}, DOI = {10.1002/chem.202100416}, keywords = {B12-dependent Diol Dehydratase, B12-Independent Glycerol Dehydratase, Density functional calculations, Enzyme catalysis, Inactivation mechanism}, journal = {Chemistry : a European journal}, doi = {10.1002/chem.202100416}, volume = {27}, number = {29}, issn = {0947-6539}, title = {Glycerol as a Substrate and Inactivator of Coenzyme B12‐Dependent Diol Dehydratase}, keyword = {B12-dependent Diol Dehydratase, B12-Independent Glycerol Dehydratase, Density functional calculations, Enzyme catalysis, Inactivation mechanism} }
@article{article, year = {2021}, pages = {7930-7941}, DOI = {10.1002/chem.202100416}, keywords = {B12-dependent Diol Dehydratase, B12-Independent Glycerol Dehydratase, Density functional calculations, Enzyme catalysis, Inactivation mechanism}, journal = {Chemistry : a European journal}, doi = {10.1002/chem.202100416}, volume = {27}, number = {29}, issn = {0947-6539}, title = {Glycerol as a Substrate and Inactivator of Coenzyme B12‐Dependent Diol Dehydratase}, keyword = {B12-dependent Diol Dehydratase, B12-Independent Glycerol Dehydratase, Density functional calculations, Enzyme catalysis, Inactivation mechanism} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus
  • MEDLINE


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