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Homology models of human all-trans-retinoic acid metabolizing enzymes CYP26B1 and CYP26B1 spliced-variant
Computational Chemistry and Biology Group, Facultad de Química, Universidad de la República (UdelaR), Montevideo, Uruguay.
Örebro University, School of Health and Medical Sciences, Örebro University, Sweden. Department of Clinical Medicine, School of Health and Medical Sciences, Örebro University, Örebro, Sweden.
Örebro University, School of Science and Technology.
Department of Clinical Medicine, School of Health Sciences, Örebro University, Örebro, Sweden.
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2012 (English)In: Journal of Chemical Information and Modeling, ISSN 1549-9596, E-ISSN 1549-960X, Vol. 52, no 10, p. 2631-2637Article in journal (Refereed) Published
Abstract [en]

Homology models of CYP26B1 (cytochrome P450RAI2) and CYP26B1 spliced-variant were derived using the crystal structure of cyanobacterial CYP120A1 as template for the model building. The quality of the homology models generated were carefully evaluated, and the natural substrate all-trans-retinoic acid (atRA), several tetralone-derived retinoic acid metabolizing blocking agents (RAMBAs) and a well known potent inhibitor of CYP26B1 (R115866) were docked into the homology model of full-length cytochrome P450 26B1. The results show that in the model of the full length CYP26B1, the protein is capable of distinguishing between the natural substrate (atRA), R115866 and the tetralone derivatives. The spliced-variant of CYP26B1 model displays a reduced affinity for atRA compared to the full length enzyme, in accordance with recently described experimental information.

Place, publisher, year, edition, pages
Washington, USA: American Chemical Society (ACS), 2012. Vol. 52, no 10, p. 2631-2637
National Category
Theoretical Chemistry Biochemistry and Molecular Biology
Research subject
Biochemistry
Identifiers
URN: urn:nbn:se:oru:diva-25937DOI: 10.1021/ci300264uISI: 000310043800015PubMedID: 22985482Scopus ID: 2-s2.0-84867825861OAI: oai:DiVA.org:oru-25937DiVA, id: diva2:555590
Available from: 2012-09-20 Created: 2012-09-20 Last updated: 2018-05-10Bibliographically approved

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Elmabsout, Ali AteiaSävenstrand, HelenaStrid, ÅkeSirsjö, Allan

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School of Health and Medical Sciences, Örebro University, SwedenSchool of Science and Technology
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Theoretical ChemistryBiochemistry and Molecular Biology

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