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Catalytic Site Prediction and Virtual Screening of Cytochrome P450 2D6 Substrates by Consideration of Water and Rescoring in Automated Docking

โœ Scribed by de Graaf, Chris; Oostenbrink, Chris; Keizers, Peter H. J.; van der Wijst, Tushar; Jongejan, Aldo; Vermeulen, Nico P. E.


Book ID
120409552
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
500 KB
Volume
49
Category
Article
ISSN
0022-2623

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Roles of phenylalanine at position 120 a
โœ Kazufumi Masuda; Keietsu Tamagake; Takashi Katsu; Fumihiro Torigoe; Keita Saito; ๐Ÿ“‚ Article ๐Ÿ“… 2006 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 350 KB

## Abstract The roles of Pheโ€120 and Gluโ€222 in the oxidation of chiral substrates bunitrolol (BTL) and bufuralol (BF) by CYP2D6 are discussed. Wildโ€type CYP2D6 (CYP2D6โ€WT) oxidized BTL to 4โ€hydroxybunitrolol (4โ€OHโ€BTL) with substrate enantioselectivity of (__R__)โ€(+)โ€BTL > (__S__)โ€(โˆ’)โ€BTL. The sam