Computational insights into active site shaping for substrate specificity and reaction regioselectivity in the EXTL2 retaining glycosyltransferase-Reference-Cited by-同舟云学术

Computational insights into active site shaping for substrate specificity and reaction regioselectivity in the EXTL2 retaining glycosyltransferase

Published:2017 Issue:43 Volume:15 Page:9095-9107
ISSN:1477-0520
Container-title:Organic & Biomolecular Chemistry
language:en
Short-container-title:Org. Biomol. Chem.

Author:

Mendoza Fernanda¹²³⁴⁵^ORCID,Lluch José M.⁶⁷⁸⁹¹⁰^ORCID,Masgrau Laura⁶⁷⁸⁹¹⁰^ORCID

Affiliation:

1. Departamento de Ciencias Químicas

2. Facultad de Ciencias Exactas

3. Universidad Andres Bello

4. Sede Concepción

5. Talcahuano

6. Institut de Biotecnologia i de Biomedicina (IBB)

7. Universitat Autònoma de Barcelona

8. 08193 Bellaterra (Cerdanyola del Vallès)

9. Barcelona

10. Spain

Abstract

QM(DFT)/MM calculations and molecular dynamics simulations on wild-type retaining α1,4-N-acetylhexosaminyltransferase (EXTL2) and Arg293Ala, Asp246Ala, Arg293Ala/Asp246Ala and Asp246Glu mutants are used to understand the role of these two residues.

Funder

Comisión Nacional de Investigación Científica y Tecnológica

Ministerio de Economía y Competitividad

Publisher

Royal Society of Chemistry (RSC)

Subject

Organic Chemistry,Physical and Theoretical Chemistry,Biochemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2017/OB/C7OB01937H

Reference81 articles.

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