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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 33, Number 6
BKCSDE 33(6)
June 20, 2012 

 
Title
Homology Modeling and Molecular Docking Analysis of Streptomyces peucetius CYP125A4 as C26 Monooxygenase
Author
Seung-Won Lee, Na-Rae Lee, Jihun Lee, Tae-Jin Oh*
Keywords
Cytochrome P450, CYP125A4, Homology modeling, Steroid hydroxylase, Streptomyces peucetius
Abstract
Among 23 cytochrome P450s, CYP125A4 was proposed as a putative monooxygenase based on the high level of amino acid sequence homology (54% identity and 75% similarity) with the well characterized C27-steroid Mycobacterium tuberculosis CYP125A1. Utilizing MTBCYP125A1 as a template, homology modeling of SPCYP125A4 was conducted by Accelrys Discovery Studio 3.1 software. The modeled SPCYP125A4 structure with lowest energy value was subsequently assessed for its stereochemical quality and side-chain environment. The final model was generated by showing its active site through the molecular dynamics. The docking of steroids showed broad specificity of SPCYP125A4 with different orientation of ligand within active site facing the heme. One poses of C27-steroid with C26 facing the heme with distance of 3.734 Å from the Fe were predominant.
Page
1885 - 1889
Full Text
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