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- Saenz Mendez, PatriciaGothenburg University,Göteborgs universitet,Institutionen för kemi och molekylärbiologi,Department of Chemistry and Molecular Biology,Universidad de la Republica, URY; Göteborgs Universitet (author)
Structural insights into human microsomal epoxide hydrolase by combined homology modeling, molecular dynamics simulations, and molecular docking calculations
- Article/chapterEnglish2017
Publisher, publication year, extent ...
- 2017-02-09
- Wiley,2017
Numbers
- LIBRIS-ID:oai:gup.ub.gu.se/252832
- https://gup.ub.gu.se/publication/252832URI
- https://doi.org/10.1002/prot.25251DOI
- https://urn.kb.se/resolve?urn=urn:nbn:se:kau:diva-80258URI
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- Language:English
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Notes
- A new homology model of human microsomal epoxide hydrolase was derived based on multiple templates. The model obtained was fully evaluated, including MD simulations and ensemble-based docking, showing that the quality of the structure is better than that of only previously known model. Particularly, a catalytic triad was clearly identified, in agreement with the experimental information available. Analysis of intermediates in the enzymatic mechanism led to the identification of key residues for substrate binding, stereoselectivity, and intermediate stabilization during the reaction. In particular, we have confirmed the role of the oxyanion hole and the conserved motif (HGXP) in epoxide hydrolases, in excellent agreement with known experimental and computational data on similar systems. The model obtained is the first one that fully agrees with all the experimental observations on the system. (C) 2017 Wiley Periodicals, Inc.
Subject headings and genre
- NATURVETENSKAP Kemi hsv//swe
- NATURAL SCIENCES Chemical Sciences hsv//eng
- NATURVETENSKAP Data- och informationsvetenskap Bioinformatik hsv//swe
- NATURAL SCIENCES Computer and Information Sciences Bioinformatics hsv//eng
- microsomal epoxide hydrolase
- homology models
- clustering
- ensemble-based docking
- epilepsy
- agrobacterium-radiobacter ad1
- particle mesh ewald
- aspergillus-niger
- catalyzed-hydrolysis
- reaction-mechanism
- hypersensitivity reactions
- force-field
- enantioselectivity
- carbamazepine
- quality
- Biochemistry & Molecular Biology
- Biophysics
- clustering
- Biology
Added entries (persons, corporate bodies, meetings, titles ...)
- Katz, A.Göteborgs Universitet (author)
- Perez-Kempner, M. L.Göteborgs Universitet (author)
- Ventura, O. N.Universidad de la Republica, URY (author)
- Vazquez, M. (author)
- Göteborgs universitetInstitutionen för kemi och molekylärbiologi (creator_code:org_t)
Related titles
- In:Proteins-Structure Function and Bioinformatics: Wiley85:4, s. 720-7300887-35851097-0134
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