Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • apa.csl
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Improved Homology Model of the Human all-trans Retinoic Acid Metabolizing Enzyme CYP26A1.
University of Hail, SAU.
University of Hail, SAU.
Gteborgs Universitet.
Universidad de la Republica, URY.ORCID iD: 0000-0002-6711-4972
2016 (English)In: Molecules, ISSN 1431-5157, E-ISSN 1420-3049, Vol. 21, no 3, article id 351Article in journal (Refereed) Published
Abstract [en]

A new CYP26A1 homology model was built based on the crystal structure of cyanobacterial CYP120A1. The model quality was examined for stereochemical accuracy, folding reliability, and absolute quality using a variety of different bioinformatics tools. Furthermore, the docking capabilities of the model were assessed by docking of the natural substrate all-trans-retinoic acid (atRA), and a group of known azole- and tetralone-based CYP26A1 inhibitors. The preferred binding pose of atRA suggests the (4S)-OH-atRA metabolite production, in agreement with recently available experimental data. The distances between the ligands and the heme group iron of the enzyme are in agreement with corresponding distances obtained for substrates and azole inhibitors for other cytochrome systems. The calculated theoretical binding energies agree with recently reported experimental data and show that the model is capable of discriminating between natural substrate, strong inhibitors (R116010 and R115866), and weak inhibitors (liarozole, fluconazole, tetralone derivatives).

Place, publisher, year, edition, pages
MDPI, 2016. Vol. 21, no 3, article id 351
Keywords [en]
CYP26A1, RAMBA, homology model, molecular docking, retinoic acid
National Category
Bioinformatics (Computational Biology)
Research subject
Biology
Identifiers
URN: urn:nbn:se:kau:diva-80257DOI: 10.3390/molecules21030351ISI: 000373802200002PubMedID: 26999080OAI: oai:DiVA.org:kau-80257DiVA, id: diva2:1468301
Available from: 2020-09-17 Created: 2020-09-17 Last updated: 2023-08-28Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textPubMed

Authority records

Saenz Mendez, Patricia

Search in DiVA

By author/editor
Saenz Mendez, Patricia
In the same journal
Molecules
Bioinformatics (Computational Biology)

Search outside of DiVA

GoogleGoogle Scholar

doi
pubmed
urn-nbn

Altmetric score

doi
pubmed
urn-nbn
Total: 111 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • apa.csl
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf