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Volumn 125, Issue 27, 2003, Pages 8348-8363

Spectroscopic and computational study of a non-heme iron {Fe-NO}7 system: Exploring the geometric and electronic structures of the nitrosyl adduct of iron superoxide dismutase

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC STRUCTURE; MAGNETIC RESONANCE; PARAMAGNETIC RESONANCE; SOLVENTS; SPECTROSCOPIC ANALYSIS;

EID: 0038682379     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja029523s     Document Type: Article
Times cited : (61)

References (118)
  • 1
    • 0038362995 scopus 로고    scopus 로고
    • note
    • , gas-phase proton affinity; PCA, protocatechuate; 3,4-PCD, protocatechuate 3,4-dioxygenase; PDB, protein data bank; PIPES, piperazine-N,N′-bis(2-ethanesulfonic acid); RR, resonance Raman; SOD, superoxide dismutase; TACN, triazocyclononane; VTVH, variable-temperature, variable-field; WT, wild type; ZFS, zero-field splitting.
  • 8
    • 0000579916 scopus 로고    scopus 로고
    • Messerschmidt, A., Huber, R., Poulos, T., Wieghardt, K., Eds.; John Wiley & Sons: Chichester, U.K.
    • Miller, A. F. In Handbook of Metalloproteins; Messerschmidt, A., Huber, R., Poulos, T., Wieghardt, K., Eds.; John Wiley & Sons: Chichester, U.K., 2001; pp 668-682.
    • (2001) Handbook of Metalloproteins , pp. 668-682
    • Miller, A.F.1
  • 14
    • 0038362987 scopus 로고    scopus 로고
    • Fee, J. A. Biochem. J. 1998, 331, 403-407.
    • (1998) Biochem. J. , vol.331 , pp. 403-407
    • Fee, J.A.1
  • 38
    • 0038024930 scopus 로고    scopus 로고
    • note
    • Note that the abbreviation NO-FeSOD does not imply that nitric oxide binds to the iron ion through the oxygen atom; rather this ligand coordinates the iron ion through the nitrogen atom.
  • 43
    • 0038362988 scopus 로고    scopus 로고
    • note
    • We thank one of the reviewers for suggesting that nitrite may be present in our samples of NO-FeSOD.
  • 74
    • 0037686968 scopus 로고    scopus 로고
    • note
    • Low-temperature absorption data collected for NO-FeSOD were not suitable for quantitative analysis as these data were complicated by glass strain and were not as intense as the corresponding room-temperature data as the addition of glycerol reduced the concentration of NO-FeSOD.
  • 75
  • 78
    • 0038701286 scopus 로고    scopus 로고
    • note
    • Despite intensive investigation, no other peaks were observed.
  • 81
    • 0038701287 scopus 로고    scopus 로고
    • note
    • In the case of the NO adducts of deoxyhemerythrin, for example, no high-energy peak was ever observed, and only one low-energy peak was observed in the presence of fluoride (see ref 79).
  • 83
    • 0038362990 scopus 로고    scopus 로고
    • note
    • 3-FeSOD probably arises from the restricted motion of the His ligands in the actual protein. However, the fact that DFT computations predict that the opening of this angle is energetically favorable when substrate analogues are bound is significant.
  • 84
    • 0038362991 scopus 로고    scopus 로고
    • note
    • H2O and thereby underestimate the magnitude of the ΔpK.
  • 85
    • 0038024936 scopus 로고    scopus 로고
    • note
    • While INDO/S-CISD computations proved useful in the calculation of ground-state properties for our model of NO-FeSOD, this computational method preferentially stabilizes the ground state relative to excited states and thus predicts electronic transition energies that are unrealistically large Because of this, INDO/S-CIS computations are typically used to predict electronic transition energies. For our model of NO-FeSOD, however, the S = 3/2 ground state calculated by the inclusion of only single electron excitations is different in composition than the S = 3/2 ground state calculated by the inclusion of both single and double electron excitations. Therefore, we have chosen to use DFT calculations in order to obtain excited-state properties.
  • 86
    • 0037686972 scopus 로고    scopus 로고
    • note
    • s = 3/2 mixed spin states. However, as these differences are expected to be small compared to LMCT energies, application of the Slater method to estimate transition energies for NO-FeSOD is reasonable.
  • 90
    • 0038701290 scopus 로고    scopus 로고
    • note
    • ip*-based spin down MO is occupied and therefore is mixed with other ligand orbitals, the bonding may be inferred from the NO πip*-based spin down MO (Figure 7).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.