Quantum Mechanical Description of Electrostatics Provides a Unified Picture of Catalytic Action Across Methyltransferases
| Autor: | Zhongyue Yang, Fang Liu, Heather J. Kulik, Adam H. Steeves |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Methyltransferase
Stereochemistry Hydrogen bond 010501 environmental sciences 010402 general chemistry Electrostatics 01 natural sciences Action (physics) 0104 chemical sciences Catalysis chemistry.chemical_compound chemistry General Materials Science Physical and Theoretical Chemistry Quantum 0105 earth and related environmental sciences Methyl group |
| Zdroj: | The Journal of Physical Chemistry Letters. 10:3779-3787 |
| ISSN: | 1948-7185 |
| Popis: | Methyl transferases (MTases) are a well-studied class of enzymes for which competing enzymatic enhancement mechanisms have been suggested, ranging from structural methyl group CH···X hydrogen bonds (HBs) to electrostatic- and charge-transfer-driven stabilization of the transition state (TS). We identified all Class I MTases for which reasonable resolution (2.0 Å) crystal structures could be used to form catalytically competent ternary complexes for multiscale (i.e., quantum-mechanical/molecular-mechanical or QM/MM) simulation of the S |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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