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Chemical Compound Review

Deuteron     deuterium(+1) cation

Synonyms: deuterium(1+), AC1NUTHD, CHEBI:29233, D(+), (2)H(+), ...
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Disease relevance of Deuterium cation

  • On average, results agree well with literature values for (2)H-relaxation-derived S(rel)(2) values in ubiquitin and HIV protease, but also identify a fraction of residues for which S(J,D)(2) < S(rel)(2) [1].
  • NMR Assignment of (2)H, (13)C and (15)N Labeled Amino-Terminal Domain of Apo-Pantothenate Synthetase from E. coli [2].
  • The effect of global (15)N or (2)H labeling on the light-induced P700(+)/P700 FTIR difference spectra has been investigated in photosystem I samples from Synechocystis at 90 K [3].
  • Labeling studies using (18)O, (2)H, and the AHL lactonase from Bacillus thuringiensis implicate an addition-elimination pathway for ring opening in which a solvent-derived oxygen is incorporated into the product carboxylate, identifying the alcohol as the leaving group [4].
  • The performance of these types of CPMG refocusing pulses was assessed by computer simulation, and by comparing dispersion profiles measured for (1) uniformly [(13)C,(15)N, (2)H] ((2)H at non-labile hydrogen sites) labeled, and (2) uniformly (15)N/selectively-(13)C' labeled samples of HIV-1 protease bound to a potent inhibitor, DMP323 [5].

Psychiatry related information on Deuterium cation

  • DSC shows only subtle perturbation to the cooperative behavior of the membrane system in the presence of DPH, and (2)H NMR shows that DPH gives rise to a slight increase in the lipid chain order, in agreement with MD simulations [6].
  • (2)H sequestration into organic molecules is low ( approximately 4%) and is not influenced by factors that affect VCO(2) such as food intake or physical activity [7].

High impact information on Deuterium cation

  • Hydroxylation of ring-deuterated p-xylene by the natural isoform revealed a substantial inverse isotope effect of 0.735, indicating a change in hybridization from sp(2) to sp(3) for hydroxylation at a carbon atom bearing the deuteron [8].
  • Deuterium NMR spectra of (2)H-labeled inhibitors revealed that the sugar group was only loosely associated with the binding site, whereas the steroid group was more constrained, probably because of hydrogen bonding to residues around the K(+)-channel region [9].
  • We report here the results of water (17)O and (2)H magnetic relaxation dispersion measurements on wild-type and mutant bovine pancreatic trypsin inhibitor in aqueous solution at 4-80 degrees C. These data lead to the first determination of the exchange rate of a water molecule buried in a protein [10].
  • Integral membrane proteins significantly decrease the molecular motion in lipid bilayers: a deuteron NMR relaxation study of membranes containing myelin proteolipid apoprotein [11].
  • Administration of paclitaxel during 24 h of (2)H(2)O labeling in vivo reduced (2)H labeling in polymers while increasing (2)H in dimers, indicating diminished flux of dimers into polymers (i.e. inhibition of microtubule dynamic equilibrium) [12].

Chemical compound and disease context of Deuterium cation

  • The geometry of the hydrogen bonds to the two carbonyl oxygens of the semiquinone Q(A)(. -) in the reaction center (RC) from the photosynthetic purple bacterium Rhodobacter sphaeroides R-26 were determined by fitting a spin Hamiltonian to the data derived from (1)H and (2)H ENDOR spectroscopies at 35 GHz and 80 K [13].
  • Electron-nuclear interactions in two prototypical [2Fe-2S] proteins: selective (chiral) deuteration and analysis of (1)H and (2)H NMR signals from the alpha and beta hydrogens of cysteinyl residues that ligate the iron in the active sites of human ferredoxin and Anabaena 7120 vegetative ferredoxin [14].

Biological context of Deuterium cation

  • (2)H/H exchange and fluorescence quenching studies indicate that the protein undergoes two distinct tertiary structure changes during the hydrolysis process [15].
  • Total gluconeogenesis is increased in late gestation, although the fractional contribution of total gluconeogenesis to R(a), quantified from (2)H enrichment on carbon 5 of glucose (65-85%), does not differ in pregnant women after a 16-h fast [16].
  • Therefore, the equilibrium degree and kinetics of reorientation could be evaluated from the (2)H NMR spectra [17].
  • The appearance of (2)H in saliva is modelled as a two-compartment body water system, using an asymmetric triangular gastric emptying function [18].
  • We investigated the applicability of (2)H to measure the amount of body water (TBW) and water fluxes in relation to diet type and level of food intake in a mollusk-eating shorebird, the Red Knot (Calidris canutus) [19].

Anatomical context of Deuterium cation

  • Deuterium NMR spectra of a (2)H-labeled inhibitor titrated into H(+)/K(+)-ATPase membranes revealed that 80-100% of inhibitor was bound to the protein, and K(+)-competition (2)H NMR experiments confirmed that the inhibitor lay within the active site [20].
  • Origin and behavior of deuteron spin echoes in selectively labeled amino acids, myoglobin microcrystals, and purple membranes [21].
  • We present a technique for integrating ion chromatograms that allows one to use only 0.05% (2)H in body water (i.e., 10 times less than the current dose) [22].
  • Anisotropic and restricted diffusion of water in the sciatic nerve: A (2)H double-quantum-filtered NMR study [23].
  • The one-dimensional (2)H double quantum filtered (DQF) spectroscopic imaging technique was used to study the orientation of collagen fibers in articular cartilage [24].

Associations of Deuterium cation with other chemical compounds

  • This pattern of isotope labeling permitted measurements of (1)H and (13)C relaxation rates of (13)CHD(2) isotopomers and (2)H (D) relaxation rates of (13)CH(2)D isotopomers using a single sample [25].
  • Residual interactions in delta131delta, a large disordered fragment of staphylococcal nuclease, have been probed at two different pHs using backbone (15)N and side-chain methyl (2)H NMR spin relaxation techniques [26].
  • A hydrogen-bonded deuteron was directly detected in HF ENDOR (130 GHz) spectra of 5DSA dissolved in several deuterated alcohols, while the characteristic signal was absent in nonpolar toluene-d8 [27].
  • Moreover, transfer of the C2 hydrogen atom to C9 was verified by monitoring the decomposition of [2-(2)H]isochorismate, which was prepared chemoenzymatically from labeled shikimate, by (2)H NMR spectroscopy and observing the appearance of [3-(2)H]pyruvate [28].
  • The effects of Ca(2+) binding on the side-chain methyl dynamics of calbindin D(9k) have been characterized by (2)H NMR relaxation rate measurements [29].

Gene context of Deuterium cation

  • Saturation transfer experiments were performed for the (2)H- and (15)N-labeled mouse CAD domain of the caspase-activated deoxyribonuclease and the CAD domain of its inhibitor to reveal the protein-protein complexed conformation [30].
  • Differential scanning calorimetry and deuterium ((2)H) NMR experiments on acyl chain perdeuterated lipids demonstrate that LL-37 inserts into the hydrophobic region of the bilayer and alters the chain packing and cooperativity [31].
  • Despite its limited effect on chain order in these bilayers, SP-B is found to strongly perturb chain deuteron transverse relaxation in the liquid crystal and gel phases of DPPG-d62 and the DPPC/DPPG (7:3) mixtures [32].
  • Product analysis, isotope labeling ((2)H and (18)O), and potential energy surface mapping by ab initio calculations at the G2(MP2) and B3-PMP2 levels of theory and in combination with Rice-Ramsperger-Kassel-Marcus (RRKM) kinetic calculations are used to assign the major and some minor pathways for 1 dissociations [33].
  • We investigate the effect of specific conformations of double-bond segments in highly polyunsaturated acyl chains on the deuterium (2)H NMR order parameters of a fully hydrated 1-stearoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine (SDPC, 18:0/22:6 PC) lipid bilayer [34].

Analytical, diagnostic and therapeutic context of Deuterium cation

  • 2H-Nuclear magnetic resonance imaging of deuteron accumulation in tissue following an i.v. bolus of deuterium oxide provides a noninvasive means of constructing maps of tissue perfusion [35].
  • We demonstrate that pulsed EPR, supplemented with specific isotope labeling, can characterize ligation to nucleotide base nitrogens, outer-sphere interactions with phosphate groups, distances to sites of specific (2)H atom labels, and the hydration level of the metal ion [36].
  • Deuterated alkylidene complex (1-D) was isolated from a solution of alkylidene 1 in D(2)O, and the new alkylidene was fully characterized by (1)H, (2)H, (13)C, and (31)P NMR spectroscopy and fast-atom bombardment mass spectroscopy (FAB-MS) [37].
  • Upon uniform (2)H labeling of PS I, however, the (P700(+)-P700) FTIR difference spectra are considerably altered [38].
  • The (2)H and (31)P spectral intensity distributions confirmed a change in lipid mobility and showed the creation of an isotropic lipid phase, which was identified as the small vesicle structures visible by electron microscopy in the EqtII-lipid suspensions [39].


  1. Insights into the mobility of methyl-bearing side chains in proteins from (3)J(CC) and (3)J(CN) couplings. Chou, J.J., Case, D.A., Bax, A. J. Am. Chem. Soc. (2003) [Pubmed]
  2. NMR Assignment of (2)H, (13)C and (15)N Labeled Amino-Terminal Domain of Apo-Pantothenate Synthetase from E. coli. Chakrabarti, K.S., Sarma, S.P. J. Biomol. NMR (2006) [Pubmed]
  3. FTIR study of the primary electron donor of photosystem I (P700) revealing delocalization of the charge in P700(+) and localization of the triplet character in (3)P700. Breton, J., Nabedryk, E., Leibl, W. Biochemistry (1999) [Pubmed]
  4. The Quorum-Quenching Metallo-gamma-lactonase from Bacillus thuringiensis Exhibits a Leaving Group Thio Effect. Momb, J., Thomas, P.W., Breece, R.M., Tierney, D.L., Fast, W. Biochemistry (2006) [Pubmed]
  5. Carbonyl carbon transverse relaxation dispersion measurements and ms-micros timescale motion in a protein hydrogen bond network. Ishima, R., Baber, J., Louis, J.M., Torchia, D.A. J. Biomol. NMR (2004) [Pubmed]
  6. Influence of DPH on the structure and dynamics of a DPPC bilayer. Repáková, J., Holopainen, J.M., Morrow, M.R., McDonald, M.C., Capková, P., Vattulainen, I. Biophys. J. (2005) [Pubmed]
  7. Advantages of deuterium-labelled mixed triacylglycerol in studies of intraluminal fat digestion. Slater, C., Preston, T., Weaver, L.T. Rapid Commun. Mass Spectrom. (2006) [Pubmed]
  8. Insight into the mechanism of aromatic hydroxylation by toluene 4-monooxygenase by use of specifically deuterated toluene and p-xylene. Mitchell, K.H., Rogge, C.E., Gierahn, T., Fox, B.G. Proc. Natl. Acad. Sci. U.S.A. (2003) [Pubmed]
  9. Structural insights into the binding of cardiac glycosides to the digitalis receptor revealed by solid-state NMR. Middleton, D.A., Rankin, S., Esmann, M., Watts, A. Proc. Natl. Acad. Sci. U.S.A. (2000) [Pubmed]
  10. Using buried water molecules to explore the energy landscape of proteins. Denisov, V.P., Peters, J., Hörlein, H.D., Halle, B. Nat. Struct. Biol. (1996) [Pubmed]
  11. Integral membrane proteins significantly decrease the molecular motion in lipid bilayers: a deuteron NMR relaxation study of membranes containing myelin proteolipid apoprotein. Meier, P., Sachse, J.H., Brophy, P.J., Marsh, D., Kothe, G. Proc. Natl. Acad. Sci. U.S.A. (1987) [Pubmed]
  12. In vivo measurement of microtubule dynamics using stable isotope labeling with heavy water. Effect of taxanes. Fanara, P., Turner, S., Busch, R., Killion, S., Awada, M., Turner, H., Mahsut, A., Laprade, K.L., Stark, J.M., Hellerstein, M.K. J. Biol. Chem. (2004) [Pubmed]
  13. Protein-Cofactor Interactions in Bacterial Reaction Centers from Rhodobacter sphaeroides R-26: II. Geometry of the Hydrogen Bonds to the Primary Quinone Formula by 1H and 2H ENDOR Spectroscopy. Flores, M., Isaacson, R., Abresch, E., Calvo, R., Lubitz, W., Feher, G. Biophys. J. (2007) [Pubmed]
  14. Electron-nuclear interactions in two prototypical [2Fe-2S] proteins: selective (chiral) deuteration and analysis of (1)H and (2)H NMR signals from the alpha and beta hydrogens of cysteinyl residues that ligate the iron in the active sites of human ferredoxin and Anabaena 7120 vegetative ferredoxin. Xia, B., Jenk, D., LeMaster, D.M., Westler, W.M., Markley, J.L. Arch. Biochem. Biophys. (2000) [Pubmed]
  15. Secondary and tertiary structure changes of reconstituted LmrA induced by nucleotide binding or hydrolysis. A fourier transform attenuated total reflection infrared spectroscopy and tryptophan fluorescence quenching analysis. Vigano, C., Margolles, A., van Veen, H.W., Konings, W.N., Ruysschaert, J.M. J. Biol. Chem. (2000) [Pubmed]
  16. Carbohydrate and lipid metabolism in pregnancy: normal compared with gestational diabetes mellitus. Butte, N.F. Am. J. Clin. Nutr. (2000) [Pubmed]
  17. Europium III binding and the reorientation of magnetically aligned bicelles: insights from deuterium NMR spectroscopy. Crowell, K.J., Macdonald, P.M. Biophys. J. (2001) [Pubmed]
  18. Use of isotopically labelled octanoic acid to assess the effect of meal size on gastric emptying. Jackson, S.J., Bluck, L.J., Coward, W.A. Rapid Commun. Mass Spectrom. (2004) [Pubmed]
  19. Ingested water equilibrates isotopically with the body water pool of a shorebird with unrivaled water fluxes. Visser, G.H., Dekinga, A., Achterkamp, B., Piersma, T. Am. J. Physiol. Regul. Integr. Comp. Physiol. (2000) [Pubmed]
  20. A model of reversible inhibitors in the gastric H+/K+-ATPase binding site determined by rotational echo double resonance NMR. Watts, J.A., Watts, A., Middleton, D.A. J. Biol. Chem. (2001) [Pubmed]
  21. Origin and behavior of deuteron spin echoes in selectively labeled amino acids, myoglobin microcrystals, and purple membranes. Baianu, I.C., Gutowsky, H.S., Oldfield, E. Biochemistry (1984) [Pubmed]
  22. Measuring gluconeogenesis using a low dose of 2H2O: advantage of isotope fractionation during gas chromatography. Katanik, J., McCabe, B.J., Brunengraber, D.Z., Chandramouli, V., Nishiyama, F.J., Anderson, V.E., Previs, S.F. Am. J. Physiol. Endocrinol. Metab. (2003) [Pubmed]
  23. Anisotropic and restricted diffusion of water in the sciatic nerve: A (2)H double-quantum-filtered NMR study. Seo, Y., Shinar, H., Morita, Y., Navon, G. Magnetic resonance in medicine : official journal of the Society of Magnetic Resonance in Medicine / Society of Magnetic Resonance in Medicine. (1999) [Pubmed]
  24. Mapping the fiber orientation in articular cartilage at rest and under pressure studied by 2H double quantum filtered MRI. Shinar, H., Seo, Y., Ikoma, K., Kusaka, Y., Eliav, U., Navon, G. Magnetic resonance in medicine : official journal of the Society of Magnetic Resonance in Medicine / Society of Magnetic Resonance in Medicine. (2002) [Pubmed]
  25. Comparison of methyl rotation axis order parameters derived from model-free analyses of (2)H and (13)C longitudinal and transverse relaxation rates measured in the same protein sample. Ishima, R., Petkova, A.P., Louis, J.M., Torchia, D.A. J. Am. Chem. Soc. (2001) [Pubmed]
  26. Probing residual interactions in unfolded protein states using NMR spin relaxation techniques: an application to delta131delta. Choy, W.Y., Kay, L.E. J. Am. Chem. Soc. (2003) [Pubmed]
  27. Geometry of Hydrogen Bonds Formed by Lipid Bilayer Nitroxide Probes: A High-Frequency Pulsed ENDOR/EPR Study. Smirnova, T.I., Smirnov, A.I., Paschenko, S.V., Poluektov, O.G. J. Am. Chem. Soc. (2007) [Pubmed]
  28. Experimental and computational investigation of the uncatalyzed rearrangement and elimination reactions of isochorismate. DeClue, M.S., Baldridge, K.K., Kast, P., Hilvert, D. J. Am. Chem. Soc. (2006) [Pubmed]
  29. Effects of calcium binding on the side-chain methyl dynamics of calbindin D9k: a 2H NMR relaxation study. Johnson, E., Chazin, W.J., Rance, M. J. Mol. Biol. (2006) [Pubmed]
  30. CAD-ICAD complex structure derived from saturation transfer experiment and simulated annealing without using pairwise NOE information. Matsuda, T., Nakajima, N., Yamazaki, T., Nakamura, H. J. Mol. Recognit. (2004) [Pubmed]
  31. Perturbation of the hydrophobic core of lipid bilayers by the human antimicrobial peptide LL-37. Henzler-Wildman, K.A., Martinez, G.V., Brown, M.F., Ramamoorthy, A. Biochemistry (2004) [Pubmed]
  32. Pulmonary surfactant protein SP-B interacts similarly with dipalmitoylphosphatidylglycerol and dipalmitoylphosphatidylcholine in phosphatidylcholine/phosphatidylglycerol mixtures. Dico, A.S., Hancock, J., Morrow, M.R., Stewart, J., Harris, S., Keough, K.M. Biochemistry (1997) [Pubmed]
  33. Modeling deoxyribose radicals by neutralization-reionization mass spectrometry. Part 1. Preparation, dissociations, and energetics of 2-hydroxyoxolan-2-yl radical, neutral isomers, and cations. Vivekananda, S., Sadílek, M., Chen, X., Turecek, F. J. Am. Soc. Mass Spectrom. (2004) [Pubmed]
  34. Influence of highly polyunsaturated lipid acyl chains of biomembranes on the NMR order parameters. Saiz, L., Klein, M.L. J. Am. Chem. Soc. (2001) [Pubmed]
  35. 2H-nuclear magnetic resonance imaging of tumor blood flow: spatial and temporal heterogeneity in a tissue-isolated mammary adenocarcinoma. Eskey, C.J., Koretsky, A.P., Domach, M.M., Jain, R.K. Cancer Res. (1992) [Pubmed]
  36. Structural analysis of metal ion ligation to nucleotides and nucleic acids using pulsed EPR spectroscopy. Hoogstraten, C.G., Grant, C.V., Horton, T.E., DeRose, V.J., Britt, R.D. J. Am. Chem. Soc. (2002) [Pubmed]
  37. Novel reactivity of ruthenium alkylidenes in protic solvents: degenerate alkylidene proton exchange. Lynn, D.M., Grubbs, R.H. J. Am. Chem. Soc. (2001) [Pubmed]
  38. FTIR difference spectroscopy in combination with isotope labeling for identification of the carbonyl modes of P700 and P700+ in photosystem I. Wang, R., Sivakumar, V., Johnson, T.W., Hastings, G. Biophys. J. (2004) [Pubmed]
  39. Effects of the eukaryotic pore-forming cytolysin Equinatoxin II on lipid membranes and the role of sphingomyelin. Bonev, B.B., Lam, Y.H., Anderluh, G., Watts, A., Norton, R.S., Separovic, F. Biophys. J. (2003) [Pubmed]
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