How is the reactivity of cytochrome P450cam affected by Thr252X mutation? A QM/MM study for X = serine, valine, alanine, glycine

Journal of the American Chemical Society

Volumn 131, Issue 13, 2009, Pages 4755-4763

  Altarsha, Muhannad ^a   Benighaus, Tobias ^a   Kumar, Devesh ^a   Thiel, Walter ^a  

^a MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; AMINO ACIDS; MOLECULAR MECHANICS; MOLECULES;

ACTIVE SITE; CATALYTIC CYCLES; CLASSICAL SIMULATION; COMPOUND I; COUPLING REACTION; FERRIC HYDROPEROXO; OXO SPECIES; PROTON DELIVERY; PROTON TRANSFER REACTIONS; QUANTUM MECHANICAL/MOLECULAR MECHANICAL CALCULATIONS; RATE LIMITING; RESTING STATE; WATER MOLECULE; WATER NETWORKS; WILD-TYPE ENZYMES;

PROTON TRANSFER;

ALANINE; CYTOCHROME P450; GLYCINE; SERINE; VALINE; BACTERIAL PROTEIN; CAMPHOR 5 MONOOXYGENASE; PROTON; THREONINE; WATER;

ARTICLE; CHEMICAL REACTION; MATHEMATICAL COMPUTING; PROTON TRANSPORT; QUANTUM MECHANICS; CHEMICAL STRUCTURE; COMPUTER SIMULATION; ENZYMOLOGY; GENETICS; METABOLISM; POINT MUTATION; PSEUDOMONAS PUTIDA; QUANTUM THEORY;

BACTERIAL PROTEINS; CAMPHOR 5-MONOOXYGENASE; COMPUTER SIMULATION; MODELS, MOLECULAR; POINT MUTATION; PROTONS; PSEUDOMONAS PUTIDA; QUANTUM THEORY; THREONINE; WATER;

EID: 67749089303     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja808744k     Document Type: Article

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