ArticleJournal of the American Chemical Society2010
NMR and DFT investigation of heme ruffling: functional implications for cytochrome c.
Article in Journal of the American Chemical Society, 2010. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 44 papers.
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Who cites it
44 citing papers in PubMed, 103 citations in OpenAlex.
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- Cytochrome P460 Cofactor Maturation Proceeds via Peroxide-Dependent Post-translational Modification.Journal of the American Chemical Society · 2023Article
- Ligand-Based Regulation of Dynamics and Reactivity of Hemoproteins.Biomolecules · 2023Review
- Heme-Protein Interactions and Functional Relevant Heme Deformations: The Cytochrome c Case.Molecules (Basel, Switzerland) · 2022Review
- Molecular Structure of Nickel Octamethylporphyrin-Rare Experimental Evidence of a Ruffling Effect in Gas Phase.International journal of molecular sciences · 2021Article
- Contributions to cytochromeChemical science · 2021Article
- Ultrafast dynamics of heme distortion in the OCommunications chemistry · 2021Article
- A Quantum Chemistry View on Two Archetypical Paramagnetic Pentacoordinate Nickel(II) Complexes Offers a Fresh Look on Their NMR Spectra.Inorganic chemistry · 2021Article
- Spin cascade and doming in ferric hemes: Femtosecond X-ray absorption and X-ray emission studies.Proceedings of the National Academy of Sciences of the United States of America · 2020Article
- Paramagnetic Shifts and Guest Exchange Kinetics in CoInorganic chemistry · 2020Article
- Biological and Bioinspired Inorganic N-N Bond-Forming Reactions.Chemical reviews · 2020Review
- Spectroscopic Evidence for Electronic Control of Heme Hydroxylation by IsdG.Inorganic chemistry · 2019Article
- A 192-heme electron transfer network in the hydrazine dehydrogenase complex.Science advances · 2019Article
- One fold, two functions: cytochrome P460 and cytochromeChemical science · 2019Article
- Influence of heme c attachment on heme conformation and potential.Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry · 2018Article
- Catalytic iron-carbene intermediate revealed in a cytochromeProceedings of the National Academy of Sciences of the United States of America · 2018Article
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
Abstract
Out-of-plane (OOP) deformations of the heme cofactor are found in numerous heme-containing proteins and the type of deformation tends to be conserved within functionally related classes of heme proteins. We demonstrate correlations between the heme ruffling OOP deformation and the (13)C and (1)H nuclear magnetic resonance (NMR) hyperfine shifts of heme aided by density functional theory (DFT) calculations. The degree of ruffling in the heme cofactor of Hydrogenobacter thermophilus cytochrome c(552) has been modified by a single amino acid mutation in the second coordination sphere of the cofactor. The (13)C and (1)H resonances of the cofactor have been assigned using one- and two-dimensional NMR spectroscopy aided by selective (13)C-enrichment of the heme. DFT has been used to predict the NMR hyperfine shifts and electron paramagnetic resonance (EPR) g-tensor at several points along the ruffling deformation coordinate. The DFT-predicted NMR and EPR parameters agree with the experimental observations, confirming that an accurate theoretical model of the electronic structure and its response to ruffling has been established. As the degree of ruffling increases, the heme methyl (1)H resonances move upfield while the heme methyl and meso (13)C resonances move downfield. These changes are a consequence of altered overlap of the Fe 3d and porphyrin pi orbitals, which destabilizes all three occupied Fe 3d-based molecular orbitals and decreases the positive and negative spin density on the beta-pyrrole and meso carbons, respectively. Consequently, the heme ruffling deformation decreases the electronic coupling of the cofactor with external redox partners and lowers the reduction potential of heme.
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