ArticleBiochemistry2011
Dynamics of the [4Fe-4S] cluster in Pyrococcus furiosus D14C ferredoxin via nuclear resonance vibrational and resonance Raman spectroscopies, force field simulations, and density functional theory calculations.
Article in Biochemistry, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 30 papers.
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30 citing papers in PubMed, 47 citations in OpenAlex.
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- Stepwise and reversible assembly of [2Fe-2S] rhombs to [8Fe-8S] clusters and their topological interconversions.Nature chemistry · 2025Article
- Vibrational Architecture of [FeInorganic chemistry · 2025Article
- NRVS of FeS cluster proteins & models - A bestiary of nifty normal modes.Journal of inorganic biochemistry · 2025Review
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- Novel metal sites revealed by spectroscopic and structural characterization of the ferric uptake regulator fromComputational and structural biotechnology journal · 2025Article
- Machine learning concept in de-spiking process for nuclear resonant vibrational spectra - automation using no external parameter.Vibrational Spectroscopy · 2022Article
- Nuclear Resonance Vibrational Spectroscopy: A Modern Tool to Pinpoint Site-Specific Cooperative Processes.Crystals · 2021Article
- Insights fromChemical science · 2019Article
- Terminal Hydride Species in [FeFe]-Hydrogenases Are Vibrationally Coupled to the Active Site Environment.Angewandte Chemie (International ed. in English) · 2018Article
- Sterically Stabilized Terminal Hydride of a Diiron Dithiolate.Inorganic chemistry · 2018Article
- NRVS for Fe in Biology: Experiment and Basic Interpretation.Methods in enzymology · 2018Article
- Enzymatic and spectroscopic properties of a thermostable [NiFe]‑hydrogenase performing HBiochimica et biophysica acta. Bioenergetics · 2018Article
- Reaction Coordinate Leading to HJournal of the American Chemical Society · 2017Article
- Electron-transfer chain in respiratory complex I.Scientific reports · 2017Article
- Spectroscopic and Computational Investigations of Ligand Binding to IspH: Discovery of Non-diphosphate Inhibitors.Chembiochem : a European journal of chemical biology · 2017Article
- Nitrosylation of Nitric-Oxide-Sensing Regulatory Proteins Containing [4Fe-4S] Clusters Gives Rise to Multiple Iron-Nitrosyl Complexes.Angewandte Chemie (International ed. in English) · 2016Article
- Characterization of the [3Fe-4S](0/1+) cluster from the D14C variant of Pyrococcus furiosus ferredoxin via combined NRVS and DFT analyses.Dalton transactions (Cambridge, England : 2003) · 2016Article
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13 authors at 9 institutions in 3 countries.
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Abstract
We have used (57)Fe nuclear resonance vibrational spectroscopy (NRVS) to study oxidized and reduced forms of the [4Fe-4S] cluster in the D14C variant ferredoxin from Pyrococcus furiosus (Pf D14C Fd). To assist the normal-mode assignments, we conducted NRVS with D14C ferredoxin samples with (36)S substituted into the [4Fe-4S] cluster bridging sulfide positions, and a model compound without ligand side chains, (Ph(4)P)(2)[Fe(4)S(4)Cl(4)]. Several distinct regions of NRVS intensity are identified, ranging from "protein" and torsional modes below 100 cm(-1), through bending and breathing modes near 150 cm(-1), to strong bands from Fe-S stretching modes between 250 and ∼400 cm(-1). The oxidized ferredoxin samples were also investigated by resonance Raman (RR) spectroscopy. We found good agreement between NRVS and RR frequencies, but because of different selection rules, the intensities vary dramatically between the two types of spectra. The (57)Fe partial vibrational densities of states for the oxidized samples were interpreted by normal-mode analysis with optimization of Urey-Bradley force fields for local models of the [4Fe-4S] clusters. Full protein model calculations were also conducted using a supplemented CHARMM force field, and these calculations revealed low-frequency modes that may be relevant to electron transfer with Pf Fd partners. Density functional theory (DFT) calculations complemented these empirical analyses, and DFT was used to estimate the reorganization energy associated with the [Fe(4)S(4)](2+/+) redox cycle. Overall, the NRVS technique demonstrates great promise for the observation and quantitative interpretation of the dynamical properties of Fe-S proteins.
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