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    Construction of a 3D model of cytochrome P450 2B4

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    VakserI_PE_10(2)119.pdf (1.168Mb)
    Issue Date
    1997-02-01
    Author
    Chang, Yan-Tyng
    Stiffelman, Oscar B.
    Vakser, Ilya A.
    Loew, Gilda H.
    Bridges, Angela
    Waskell, Lucy
    Publisher
    Oxford University Press
    Type
    Article
    Article Version
    Scholarly/refereed, publisher version
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    Abstract
    A three-dimensional structural model of rabbit phenobarbital-inducible cytochrome P450 2B4 (LM2) was constructed by homology modeling techniques previously developed for building and evaluating a 3D model of the cytochrome P450choP isozyme. Four templates with known crystal structures including cytochrome P450cam, terp, BM-3 and eryF were used in multiple sequence alignments and construction of the cytochrome P450 2B4 coordinates. The model was evaluated for its overall quality using available protein analysis programs and found to be satisfactory. The model structure was stable at room temperature during a 140 ps unconstrained full protein molecular dynamics simulation. A putative substrate access channel and binding site were identified. Two different substrates, benzphetamine and androstenedione, that are metabolized by cytochrome P450 2B4 with pronounced product specificity were docked into the putative binding site. Two orientations were found for each substrate that could lead to the observed preferred products. Using a geometric fit method three regions on the surface of the model cytochrome P450 structure were identified as possible sites for interaction with cytochrome b5, a redox partner of P450 2B4. Residues that may interact with the substrates and with cytochrome b5 have been identified and mutagenesis studies are currently in progress.
    Description
    This is the publisher's version, also available electronically from "http://peds.oxfordjournals.org".
    URI
    http://hdl.handle.net/1808/17604
    DOI
    https://doi.org/10.1093/protein/10.2.119
    Collections
    • Molecular Biosciences Scholarly Works [581]
    Citation
    Chang, Y., Stiffelman, O., Vakser, I., Loew, G., Bridges, A., & Waskell, L. (1997). Construction of a 3D model of cytochrome P450 2B4. Protein Engineering Design and Selection, 10(2), 119-129. http://www.dx.doi.org/10.1093/protein/10.2.119

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    KU Libraries
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    785-864-8983

    KU Libraries
    1425 Jayhawk Blvd
    Lawrence, KS 66045
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    Contact KU ScholarWorks
    785-864-8983
    KU Libraries
    1425 Jayhawk Blvd
    Lawrence, KS 66045
    785-864-8983

    KU Libraries
    1425 Jayhawk Blvd
    Lawrence, KS 66045
    Image Credits
     

     

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