Details

Autor(en) / Beteiligte

• Lee, Tai-Sung
• Kollman, Peter A

Titel

Quantum Mechanical Calculations of Nucleophilic Attack in the Pseudouridine Synthesis Reaction

Ist Teil von

• Journal of the American Chemical Society, 1999-11, Vol.121 (43), p.9928-9931

Ort / Verlag

American Chemical Society

Erscheinungsjahr

1999

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• Ab initio quantum mechanical calculations at the MP2 level were performed to model nucleophilic attack in the pseudouridine synthesis reaction. The energy profile along the reaction coordinate suggests that the C1‘ attack by Asp may be the first step of the reaction, despite the fact that a COO- is a relatively weak nucleophile. This result supports the new mechanism proposed by Huang et al. for this enzyme. Our calculations also showed that nucleophilic attack by Asp on Cl‘ was stabilized by the uracil ring and that a similar stabilizing effect could exist in other nucleotides.