UV-visible absorption spectrum of FAD and its reduced forms embedded in a cryptochrome protein
Literature Information
Karno Schwinn, Nicolas Ferré, Miquel Huix-Rotllant
Cryptochromes are a class of flavoproteins proposed as candidates to explain magnetoreception of animals, plants and bacteria. The main hypothesis is that a biradical is formed upon blue-light absorption by flavin adenine dinucleotide (FAD). In a protein milieu, the oxidized form of FAD can be reduced, leading to four redox derivative forms: anionic and neutral semi-reduced radicals, and anionic and neutral fully reduced forms. All these forms have a characteristic electronic absorption spectrum, with a strong vibrational resolution. Here, we carried out a normal mode analysis at the electrostatic embedding QM/MM level of theory to compute the vibrationally resolved absorption spectra of the five redox forms of FAD embedded in a plant cryptochrome. We show that explicitly accounting for vibrational broadening contributions to electronic transitions is essential to reproduce the experimental spectra. In the case of the neutral radical form of FAD, the absorption spectrum is reproduced only if the presence of a tryptophan radical is considered.
Related Literature
The bioinorganic chemistry and associated immunology of chronic beryllium disease
Brian L. Scott, T. Mark McCleskey, Anu Chaudhary, Elizabeth Hong-Geller, S. Gnanakaran
DOI: 10.1039/B718746G
A combined SPS–LCD sensor for screening protease specificity
Rein V. Ulijn, Simon J. Webb
DOI: 10.1039/B805321A
In situ investigation of the oxidative addition in homogeneous Pd catalysts by synchronised time resolved UV-Vis/EXAFS
Gemma Guilera, Mark A. Newton, Charlene Polli, Sakura Pascarelli, Meritxell Guinó, King Kuog (Mimi) Hii
DOI: 10.1039/B606772G
Vinyl and ring-opening metathesis polymerization of norbornene with novel half-sandwich iridium(iii) complexes bearing hydroxyindanimine ligands
Xia Meng, Guang-Rong Tang, Guo-Xin Jin
DOI: 10.1039/B803382J
TTF-based bent-core liquid crystals
Inmaculada C. Pintre, José Luís Serrano, M. Blanca Ros, Josu Ortega, Ibón Alonso, Josu Martínez-Perdiguero, César L. Folcia, Jesús Etxebarria, Faustyna Goc, David B. Amabilino, Josep Puigmartí-Luis, Elba Gomar-Nadal
DOI: 10.1039/B801196F
A mechanistic rationalization of unusual kinetic behavior in proline-mediated C–O and C–N bond-forming reactions
Suju P. Mathew, Martin Klussmann, Hiroshi Iwamura, David H. Wells, Jr., Alan Armstrong
DOI: 10.1039/B609926B
Amylose-wrapped luminescent conjugated polymers
Michael J. Frampton, Timothy D. W. Claridge, Gianluca Latini, Sergio Brovelli, Franco Cacialli, Harry L. Anderson
DOI: 10.1039/B803335H
You might also like
What are the main uses of 4-Nitrophenyl phosphate disodium salt hexahydrate (CAS: 333338-18-4)?
4-Nitrophenyl phosphate disodium salt hexahydrate is primarily used as a substra...
What are the main uses of 2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4)?
2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4) is widely ...
How should 2-Fluoro-4-biphenylcarboxylic acid (CAS: 137045-30-8) be stored?
2-Fluoro-4-biphenylcarboxylic acid should be stored in a cool, dry place at room...
What industries use Prednisolone-21-Carboxylic Acid (CAS: 61549-70-0)?
Prednisolone-21-Carboxylic Acid is primarily used in the pharmaceutical industry...
How should 4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) be stored?
4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) should be stored in a co...
What industries use 4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8)?
4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8) i...
What regulatory guidelines apply to dehydropachymic acid (CAS: 77012-31-8)?
Dehydropachymic acid (CAS: 77012-31-8) is regulated by various agencies. It fall...
What is the market or research trend for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic acid (CAS: 898561-66-5)?
The market and research trends for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic aci...
How should 1,10-Phenanthroline-2,9-dicarbaldehyde (CAS: 57709-62-3) be stored?
1,10-Phenanthroline-2,9-dicarbaldehyde should be stored in a cool, dry place awa...
How is 5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate (CAS: 113952-21-9) typically synthesized?
5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate can be synt...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











![(2E)-3-(3-Chlorophenyl)-N-{2-[4-(methylsulfonyl)-1-piperazinyl]-2-oxoethyl}acrylamide structure (2E)-3-(3-Chlorophenyl)-N-{2-[4-(methylsulfonyl)-1-piperazinyl]-2-oxoethyl}acrylamide structure](https://static.chemtradehub.com/structs/250/2505001-54-5-c1e9.webp)


