Stepwise Catalytic Mechanism via Short-Lived Intermediate Inferred from Combined QM/MM MERP and PES Calculations on Retaining Glycosyltransferase ppGalNAcT2

Tomáš Trnka; Stanislav Kozmon; Igor Tvaroška; Jaroslav Koča

doi:10.1371/journal.pcbi.1004061

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Peer-reviewed

Research Article

Stepwise Catalytic Mechanism via Short-Lived Intermediate Inferred from Combined QM/MM MERP and PES Calculations on Retaining Glycosyltransferase ppGalNAcT2

Tomáš Trnka,

Affiliations Central European Institute of Technology (CEITEC), Masaryk University, Brno, Czech Republic, Faculty of Science—National Centre for Biomolecular Research, Masaryk University, Brno, Czech Republic
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Stanislav Kozmon,

Affiliations Central European Institute of Technology (CEITEC), Masaryk University, Brno, Czech Republic, Faculty of Science—National Centre for Biomolecular Research, Masaryk University, Brno, Czech Republic, On leave from the Institute of Chemistry, Slovak Academy of Sciences, Bratislava, Slovak Republic
⨯
Igor Tvaroška,

Affiliations Central European Institute of Technology (CEITEC), Masaryk University, Brno, Czech Republic, Institute of Chemistry, Slovak Academy of Sciences, Bratislava, Slovak Republic
⨯
Jaroslav Koča

* E-mail: jkoca@ceitec.cz

Affiliations Central European Institute of Technology (CEITEC), Masaryk University, Brno, Czech Republic, Faculty of Science—National Centre for Biomolecular Research, Masaryk University, Brno, Czech Republic
⨯

Stepwise Catalytic Mechanism via Short-Lived Intermediate Inferred from Combined QM/MM MERP and PES Calculations on Retaining Glycosyltransferase ppGalNAcT2

Tomáš Trnka,
Stanislav Kozmon,
Igor Tvaroška,
Jaroslav Koča

Published: April 7, 2015
https://doi.org/10.1371/journal.pcbi.1004061

About the Authors

Tomáš Trnka

Stanislav Kozmon

Affiliations Central European Institute of Technology (CEITEC), Masaryk University, Brno, Czech Republic, Faculty of Science—National Centre for Biomolecular Research, Masaryk University, Brno, Czech Republic, On leave from the Institute of Chemistry, Slovak Academy of Sciences, Bratislava, Slovak Republic

Igor Tvaroška

Affiliations Central European Institute of Technology (CEITEC), Masaryk University, Brno, Czech Republic, Institute of Chemistry, Slovak Academy of Sciences, Bratislava, Slovak Republic

Jaroslav Koča

* E-mail: jkoca@ceitec.cz

Competing Interests

The authors have declared that no competing interests exist.

Author Contributions

Conceived and designed the experiments: TT SK IT JK. Performed the experiments: TT. Analyzed the data: TT SK IT JK. Wrote the paper: TT SK IT JK.

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Transition state
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Optimization
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Potential energy
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Hydrogen bonding
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Reactants
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Glycosyltransferases
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Protons
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Phosphates
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