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Homology Models and Molecular Modeling of Human Retinoic Acid Metabolizing Enzymes Cytochrome P450 26A1 (CYP26A1) and P450 26B1 (CYP26B1)
Örebro University, School of Science and Technology.
Örebro University, School of Science and Technology.ORCID iD: 0000-0003-3315-8835
Örebro University, School of Health and Medical Sciences.
Örebro University, School of Science and Technology.
2008 (English)In: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 4, no 6, p. 1021-1027Article in journal (Refereed) Published
Abstract [en]

Homology models of cytochrome P450 26A1 and cytochrome P450 26B1 were constructed using the crystal structures of human, CYP2C8, CYP2C9, and CYP3A4 as templates for the model building. The homology models generated were investigated for their docking capacities against the natural substrate all-trans-retinoic acid (atRA), five different tetralone-derived retinoic acid metabolizing blocking agents (RAMBAs), and R115866. Interaction energies (IE) and linear interaction energies (LIE) were calculated for all inhibitors in both homology models after molecular dynamics (MD) simulation of the enzyme-ligand complexes. The results revealed that the homologues had the capacity to distinguish between strong and weak inhibitors. Important residues in the active site were identified from the CYP26A1/B1-atRA complexes. Residues involved in hydrophobic interactions with atRA were Pro113, Phe222, Phe299, Val370,

Pro371, and Phe374 in CYP26A1 and Leu88, Pro118, Phe222, Phe295, Ile368, and Tyr272 in CYP26B1. Hydrogen bonding interactions were observed between the atRA carboxylate group and Arg 90 in CYP26A1 and with Arg76, Arg95, and Ser369 in CYP26B1.

Place, publisher, year, edition, pages
Columbus, Ohio: American Chemical Society , 2008. Vol. 4, no 6, p. 1021-1027
National Category
Theoretical Chemistry Natural Sciences Chemical Sciences
Research subject
Chemistry
Identifiers
URN: urn:nbn:se:oru:diva-4630DOI: 10.1021/ct800033xOAI: oai:DiVA.org:oru-4630DiVA, id: diva2:138929
Available from: 2008-10-14 Created: 2008-10-14 Last updated: 2017-12-14Bibliographically approved

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Karlsson, MagnusStrid, ÅkeSirsjö, AllanEriksson, Leif A.

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