The catalytic reaction mechanism of tyrosylprotein sulfotransferase-1

Author:

Šmak Pavel1ORCID,Tvaroška Igor12ORCID,Koča Jaroslav13

Affiliation:

1. National Center for Biomolecular Research (NCBR), Faculty of Science, Masaryk University, Brno, Czech Republic

2. Institute of Chemistry, Slovak Academy of Sciences, Bratislava, Slovak Republic

3. Central European Institute of Technology (CEITEC), Masaryk University, Brno, Czech Republic

Abstract

The reaction mechanism of TPST-1 was examined using two QM/MM methods: ab initio CPMD metadynamics and potential energy scan. The results support the SN2 reaction mechanism and show the role of the different amino acids in the catalytic mechanism.

Funder

Ministerstvo Školství, Mládeže a Tělovýchovy

Slovenská Akadémia Vied

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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