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Literature summary for 4.2.3.5 extracted from

  • Lawan, N.; Ranaghan, K.; Manby, F.; Mulholland, A.
    Comparison of DFT and ab initio QM/MM methods for modelling reaction in chorismate synthase (2014), Chem. Phys. Lett., 608, 380-385.
No PubMed abstract available

Crystallization (Commentary)

Crystallization (Comment) Organism
modelling the conversion of 5-enolpyruvylshikimate-3-phosphate to chorismate in chorismate synthase unsing B3LYP density functional theory and ab initio QM/MM methods, based on PDB entry 1QXO. In the reaction mechanism phosphate elimination precedes proton transfer. B3LYP predicts reaction energetics that are qualitatively wrong Streptococcus pneumoniae

Organism

Organism UniProt Comment Textmining
Streptococcus pneumoniae P0A2Y6
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