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Volumn 126, Issue 26, 2004, Pages 8167-8180

Spectroscopic and computational studies on the adenosylcobalamin-dependent methylmalonyl-CoA mutase: Evaluation of enzymatic contributions to Co-C bond activation in the Co3+ ground state

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; GROUND STATE; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION; SUBSTRATES;

EID: 3042850004     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja039114b     Document Type: Article
Times cited : (61)

References (88)
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    • note
    • Experimental fold angle, θ = 14.76°; optimized His model, 0 = 5.73°; optimized DMB model, θ = 9.25°. While the model containing the full DMB agrees better with the experimental structure, it was too large to be treated with TD-DFT at the level of theory necessary to produce accurate simulated spectra.
  • 50
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    • an ab initio, density functional, and semiempirical program package; Max-Planck-Institut für Bioanorganische Chemie: Mülheim an der Ruhr, Germany
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    • The Ahlrichs auxiliary basis sets were obtained from the TurboMole basis set library under ftp.chemie.uni-karlsruhe.de/pub/cbasen. Weigend, F.; Haeser, M. Theor. Chem. Acc. 1997, 97, 331-340.
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    • Weigend, F.1    Haeser, M.2
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    • note
    • Note that the spectra of free and enzyme-bound MeCbl are similarly well-resolved and comparable in resolution to those of MMCM-bound AdoCbl, lending credence to our hypothesis that the band sharpening observed in the AdoCbl spectra upon enzyme binding reflects the selection of a single orientation of the Ado moiety in the active site.
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    • 3+corrinoids (see ref 40).
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    • note
    • 4+ oxidation state in these MLCT excited states is stabilized by substantial charge donation from the alkyl group to the cobalt center.
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    • note
    • 15 distance of 6.651 Å, this model was too large to be treated with TD-DFT at the level of theory necessary to produce accurate simulated spectra. Therefore, only the imidazole models are considered in this work.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.