Moscow University Chemistry Bulletin, volume 75, issue 3, pages 162-166
Full Structure Modeling of Three-Domains Monooxygenase CYP102A1 ВМ3 from Bacillus megaterium
Krivitskaya A V
1, 2
,
Pometun A A
2, 3, 4
,
Parshin P D
3, 4
,
Khrenova M. G.
2, 3
,
Urlacher V B
5
,
Tishkov V I
2, 3, 4
5
Institute of Biochemistry, Heinrich Heine University Düsseldorf, Düsseldorf, Germany
|
Publication type: Journal Article
Publication date: 2020-05-01
Journal:
Moscow University Chemistry Bulletin
Quartile SCImago
Q4
Quartile WOS
—
Impact factor: 0.6
ISSN: 00271314, 19350260
General Chemistry
Abstract
The 3D full-atom model of the whole-size CYP102A1 from Bacillus megaterium (cytochrome P450 BM3) has been constructed using molecular modeling methods. The structure model was constructed using crystal structures of the separate FAD-binding domain (PDB ID: 4DQK) and the complex of FMN-binding and monooxygenase domains (PDB ID: 1BVY). Modeling procedure included analysis of the domains’ surfaces to find the orientation with maximum inter-subunit contacts. The overall configuration of the obtained complex was optimized using molecular dynamics. The final full-atom structure model shows rather tight interactions between FAD- and FMN-binding domains due to 10 inter-domain hydrogen bonds and hydrophobic interactions between three pairs of amino acid residues. This 3D model can be used for structure-function studies and rational design of the enzyme as well as for construction of hybrid supramolecular structures of biocatalysts with cytochrome P450 BM3.
Citations by journals
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1
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Moscow University Chemistry Bulletin
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Moscow University Chemistry Bulletin
1 publication, 33.33%
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Lomonosov chemistry journal
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Lomonosov chemistry journal
1 publication, 33.33%
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ChemBioChem
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ChemBioChem
1 publication, 33.33%
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1
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Citations by publishers
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1
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Pleiades Publishing
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Pleiades Publishing
1 publication, 33.33%
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Moscow University Press
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Moscow University Press
1 publication, 33.33%
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Wiley
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Wiley
1 publication, 33.33%
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1
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Krivitskaya A. V. et al. Full Structure Modeling of Three-Domains Monooxygenase CYP102A1 ВМ3 from Bacillus megaterium // Moscow University Chemistry Bulletin. 2020. Vol. 75. No. 3. pp. 162-166.
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Krivitskaya A. V., Pometun A. A., Parshin P. D., Khrenova M. G., Urlacher V. B., Tishkov V. I. Full Structure Modeling of Three-Domains Monooxygenase CYP102A1 ВМ3 from Bacillus megaterium // Moscow University Chemistry Bulletin. 2020. Vol. 75. No. 3. pp. 162-166.
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TY - JOUR
DO - 10.3103/S0027131420030074
UR - https://doi.org/10.3103%2FS0027131420030074
TI - Full Structure Modeling of Three-Domains Monooxygenase CYP102A1 ВМ3 from Bacillus megaterium
T2 - Moscow University Chemistry Bulletin
AU - Krivitskaya, A V
AU - Pometun, A A
AU - Parshin, P D
AU - Khrenova, M. G.
AU - Urlacher, V B
AU - Tishkov, V I
PY - 2020
DA - 2020/05/01 00:00:00
PB - Pleiades Publishing
SP - 162-166
IS - 3
VL - 75
SN - 0027-1314
SN - 1935-0260
ER -
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@article{2020_Krivitskaya,
author = {A V Krivitskaya and A A Pometun and P D Parshin and M. G. Khrenova and V B Urlacher and V I Tishkov},
title = {Full Structure Modeling of Three-Domains Monooxygenase CYP102A1 ВМ3 from Bacillus megaterium},
journal = {Moscow University Chemistry Bulletin},
year = {2020},
volume = {75},
publisher = {Pleiades Publishing},
month = {may},
url = {https://doi.org/10.3103%2FS0027131420030074},
number = {3},
pages = {162--166},
doi = {10.3103/S0027131420030074}
}
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MLA
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Krivitskaya, A. V., et al. “Full Structure Modeling of Three-Domains Monooxygenase CYP102A1 ВМ3 from Bacillus megaterium.” Moscow University Chemistry Bulletin, vol. 75, no. 3, May. 2020, pp. 162-166. https://doi.org/10.3103%2FS0027131420030074.
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