S K-edge XAS and DFT calculations on cytochrome P450: Covalent and ionic contributions to the cysteine-Fe bond and their contribution to reactivity

Journal of the American Chemical Society

Volumn 131, Issue 22, 2009, Pages 7869-7878

  Dey, Abhishek ^a   Jiang, Yonging ^c   De Montellano, Paul Ortiz ^c   Hodgson, Keith O ^a,b   Hedman, Britt ^b   Solomon, Edward I ^a,b  

^a STANFORD UNIVERSITY   (United States)

^b SLAC NATIONAL ACCELERATOR LABORATORY   (United States)

^c UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

PROBABILITY DENSITY FUNCTION; SULFUR COMPOUNDS;

ACTIVE SITE; AXIAL LIGAND; COMPOUND I; COVALENCIES; COVALENCY; COVALENT BONDING; CYTOCHROME P450; DFT CALCULATION; ELECTROSTATIC INTERACTIONS; EXPERIMENTAL VALUES; FREE ROTATION; H-ATOM ABSTRACTION; H-BONDING; H-BONDING INTERACTION; IONIC CONTRIBUTION; NEUTRAL IMIDAZOLE; PROTEIN BACKBONE; PROTON AFFINITY; REDUCTION POTENTIAL; SUBSTRATE-BOUND; THIOLATE; THIOLATE LIGANDS;

LIGANDS;

CYSTEINE; CYTOCHROME P450; IMIDAZOLE; ION; IRON; LIGAND; PROTON; CAMPHOR 5 MONOOXYGENASE; FERRIC ION; IRON SULFUR PROTEIN;

ABSORPTION SPECTROSCOPY; ANISOTROPY; ARTICLE; ATOM; BINDING AFFINITY; CALCULATION; CHEMICAL INTERACTION; CHEMICAL REACTION; COVALENT BOND; DENSITY FUNCTIONAL THEORY; ELECTRICITY; ENZYME ACTIVE SITE; ENZYME SUBSTRATE; OXIDATION; OXIDATION REDUCTION POTENTIAL; PROTON TRANSPORT; ROENTGEN SPECTROSCOPY; CHEMICAL STRUCTURE; CHEMISTRY; METABOLISM; SPECTROSCOPY; THERMODYNAMICS;

CAMPHOR 5-MONOOXYGENASE; CYSTEINE; FERRIC COMPOUNDS; IRON-SULFUR PROTEINS; MODELS, MOLECULAR; SPECTRUM ANALYSIS; THERMODYNAMICS;

EID: 67650549945     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja901868q     Document Type: Article

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