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Volumn 17, Issue 13, 2011, Pages 3746-3758

Formation of the iron-oxo hydroxylating species in the catalytic cycle of aromatic amino acid hydroxylases

Author keywords

cofactors; density functional calculations; hydroxylation; oxygen activation; transition states

Indexed keywords

AROMATIC AMINO ACID HYDROXYLASES; BOND CLEAVAGES; BOND RUPTURE; BRIDGE STRUCTURES; CATALYTIC CYCLES; CATALYTIC DOMAINS; COFACTORS; COMPLEX CLUSTERS; DENSITY-FUNCTIONAL CALCULATIONS; DIOXYGENS; ERYTHRO; LIGAND DISSOCIATION; MODEL COMPLEXES; NONHEME; ONE-ELECTRON TRANSFER; OXYGEN ACTIVATION; PHENYLALANINE HYDROXYLASE; QUINTET STATE; RADICAL REACTIONS; RATE-LIMITING STEPS; SUPEROXIDE ION; TETRAHYDROBIOPTERIN; TRANSITION STATES; TWO-ELECTRON OXIDATION; X RAY CRYSTAL STRUCTURES;

EID: 79952610760     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.201002910     Document Type: Article
Times cited : (13)

References (76)
  • 14
  • 49
    • 79952577274 scopus 로고    scopus 로고
    • A conformer with His290 oriented as in the X-ray crystal structure could not be located. All attempts at geometry optimization of such a structure resulted in binding of Wat4 to the metal. This coordination is not commensurate with the criterion that the first coordination sphere should be void of water to avoid formation of hydrogen peroxide from water and dioxygen. The coordination of the water molecule to the metal is believed to be an artifact of the present cluster model in which Glu286 is not attached to the rest of the protein and is also not frozen to maintain a specific distance from the iron atom.
    • A conformer with His290 oriented as in the X-ray crystal structure could not be located. All attempts at geometry optimization of such a structure resulted in binding of Wat4 to the metal. This coordination is not commensurate with the criterion that the first coordination sphere should be void of water to avoid formation of hydrogen peroxide from water and dioxygen. The coordination of the water molecule to the metal is believed to be an artifact of the present cluster model in which Glu286 is not attached to the rest of the protein and is also not frozen to maintain a specific distance from the iron atom.
  • 52
    • 79952587256 scopus 로고    scopus 로고
    • -1) spin state.
    • -1) spin state.
  • 59
    • 79952591794 scopus 로고    scopus 로고
    • ≠ due to similar geometries for 11 a and 11 b, and 12 a and 12 b.
    • ≠ due to similar geometries for 11 a and 11 b, and 12 a and 12 b.
  • 76
    • 79952615436 scopus 로고    scopus 로고
    • NBO5.0, E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Wisconsin, 2001.
    • NBO5.0, E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Wisconsin, 2001.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.