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Volumn 47, Issue 13, 2008, Pages 5546-5548

Electronic state of the dimethyl sulfoxide reductase active site

Author keywords

[No Author keywords available]

Indexed keywords

DIMETHYL SULFOXIDE REDUCTASE; IRON SULFUR PROTEIN; OXIDOREDUCTASE;

EID: 47949105982     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic800519d     Document Type: Article
Times cited : (18)

References (28)
  • 1
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    • 0004152433 scopus 로고    scopus 로고
    • 2nd ed.;Messerschmidt, A, Huber, R, Wieghardt, K, Poulos, T. Eds, Wiley: Chichester, U.K
    • Li, H.-K.; Schindelin, H. In Handbook of Metalloproteins, 2nd ed.;Messerschmidt, A., Huber, R., Wieghardt, K., Poulos, T. Eds.; Wiley: Chichester, U.K., 2001; Vol. 1048.
    • (2001) Handbook of Metalloproteins , vol.1048
    • Li, H.-K.1    Schindelin, H.2
  • 19
    • 47949111913 scopus 로고    scopus 로고
    • 2 values between 2.010 and 2.034 resulted for the latter, indicating pure triplet states without significant spin contaminations. See the Supporting Information for a more detailed description of the computational methods and for additional benchmark calculations.
    • 2 values between 2.010 and 2.034 resulted for the latter, indicating pure triplet states without significant spin contaminations. See the Supporting Information for a more detailed description of the computational methods and for additional benchmark calculations.
  • 20
    • 47949092728 scopus 로고    scopus 로고
    • Frisch, M. J, Trucks, G. W, Schlegel, H. B, Scuseria, G. E, Robb, M. A, Cheeseman, J. R, Montgomery, J. A, Jr, Vreven, T, Kudin, K. N, Burant, J. C, Millam, J. M, Iyengar, S. S, Tomasi, J, Barone, V, Mennucci, B, Cossi, M, Scalmani, G, Rega, N, Petersson, G. A, Nakatsuji, H, Hada, M, Ehara, M, Toyota, K, Fukuda, R, Hasegawa, J, Ishida, M, Nakajima, T, Honda, Y, Kitao, O, Nakai, H, Klene, M, Li, X, Knox, J. E, Hratchian, H. P, Cross, J. B, Bakken, V, Adamo, C, Jaramillo, J, Gomperts, R, Stratmann, R. E, Yazyev, O, Austin, A. J, Cammi, R, Pomelli, C, Ochterski, J. W, Ayala, P. Y, Morokuma, K, Voth, G. A, Salvador, P, Dannenberg, J. J, Zakrzewski, V. G, Dapprich, S, Daniels, A. D, Strain, M. C, Farkas, O, Malick, D. K, Rabuck, A. D, Raghavachari, K, Foresman, J. B, Ortiz, J. V, Cui, Q, Baboul, A. G, Clifford, S, Cioslowski, J, Stefanov, B. B, Liu, G, Liashenko, A, Piskorz, P, Komaromi, I, Martin, R. L, Fox, D. J, Keit
    • Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision B.03; Gaussian, Inc.: Pittsburgh, PA, 2003.
  • 21
    • 47949083635 scopus 로고    scopus 로고
    • The S1-S2-S3-S4 dihedral angle θ was kept fixed, and the remaining geometrical parameters were optimized. S1 and S2 belong to the same dithiolene ligand; S2 and S3 as well as S1 and S4 are trans to each other with S2-Mo-S3 > S 1-Mo-S4
    • 4.
  • 22
    • 23844558107 scopus 로고    scopus 로고
    • B3LYP was observed before to favor triplet states too much as compared to ab initio methods. For example, see: Graham, D. C, Beran, G. J. O, Head-Gordon, M, Christian, G, Stranger, R, Yates, B. F. J. Phys. Chem. A 2005, 109, 6762-6772
    • B3LYP was observed before to favor triplet states too much as compared to ab initio methods. For example, see: Graham, D. C.; Beran, G. J. O.; Head-Gordon, M.; Christian, G.; Stranger, R.; Yates, B. F. J. Phys. Chem. A 2005, 109, 6762-6772.
  • 23
  • 24
    • 0029926237 scopus 로고    scopus 로고
    • Unfortunately, there are no good quality structural data available for the active site in the enzyme, on which additional computations could be based. Crystals that were used for X-ray structure determinations are now believed to have contained mixtures of active and inactive enzyme but were interpreted for a single species (see ref 10, Resonance Raman and EXAFS spectroscopies provide evidence that the X-ray bond differences are incorrect, a) George, G. N, Hilton, J, Rajagopalan, K. V. J. Am. Chem. Soc. 1996, 118, 1113-1117
    • Unfortunately, there are no good quality structural data available for the active site in the enzyme, on which additional computations could be based. Crystals that were used for X-ray structure determinations are now believed to have contained mixtures of active and inactive enzyme but were interpreted for a single species (see ref 10). Resonance Raman and EXAFS spectroscopies provide evidence that the X-ray bond differences are incorrect, (a) George, G. N.; Hilton, J.; Rajagopalan, K. V. J. Am. Chem. Soc. 1996, 118, 1113-1117.
  • 27
    • 47949126391 scopus 로고    scopus 로고
    • The ligand twist significantly reduces singlet-triplet splittings (see Scheme 2), and further distortions might be supportive.
    • The ligand twist significantly reduces singlet-triplet splittings (see Scheme 2), and further distortions might be supportive.


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