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Unravelling the mechanism of pH-regulation in dinoflagellate luciferase
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- Kamerlin, Natasha (author)
- Uppsala universitet,Science for Life Laboratory, SciLifeLab,Institutionen för cell- och molekylärbiologi
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- Delcey, Mickael G, 1988- (author)
- Uppsala universitet,Teoretisk kemi
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- Lindh, Roland, Professor, 1958- (author)
- Uppsala universitet,Organisk kemi
- (creator_code:org_t)
- Elsevier BV, 2020
- 2020
- English.
- In: International Journal of Biological Macromolecules. - : Elsevier BV. - 0141-8130 .- 1879-0003. ; 164, s. 2671-2680
- Journal article (peer-reviewed)
Abstract
Subject headings
Close
- Dinoflagellates are the dominant source of bioluminescence in coastal waters. The luminescence reaction involves the oxidation of luciferin by a luciferase enzyme, which only takes place at low pH. The pH-dependence has previously been linked to four conserved histidines. It has been suggested that their protonation might induce a conformational change in the enzyme, thereby allowing substrate access to the binding pocket. Yet, the precise mechanism of luciferase activation has remained elusive. Here, we use computational tools to predict the open structure of the luciferase in Lingulodinium polyedra and to decipher the nature of the opening mechanism. Through accelerated molecular dynamics simulations, we demonstrate that the closed-open conformational change likely takes place via a tilt of the pH-regulatory helix-loop-helix domain. Moreover, we propose that the molecular basis for the transition is electrostatic repulsion between histidine-cation pairs, which destabilizes the closed conformation at low pH. Finally, by simulating truncated mutants, we show that eliminating the C-terminus alters the shape of the active site, effectively inactivating the luciferase.
Subject headings
- NATURVETENSKAP -- Biologi -- Biokemi och molekylärbiologi (hsv//swe)
- NATURAL SCIENCES -- Biological Sciences -- Biochemistry and Molecular Biology (hsv//eng)
Keyword
- Bioluminescence
- Dinoflagellates
- Luciferase
- pH regulation
- Molecular dynamics
Publication and Content Type
- ref (subject category)
- art (subject category)
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