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Literature summary for 1.14.20.15 extracted from

  • Borowski, T.; Noack, H.; Radon, M.; Zych, K.; Siegbahn, P.E.
    Mechanism of selective halogenation by SyrB2 a computational study (2010), J. Am. Chem. Soc., 132, 12887-12898 .
    View publication on PubMed
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Organism

Organism UniProt Comment Textmining
Pseudomonas syringae pv. syringae Q9RBY6
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Pseudomonas syringae pv. syringae B301D Q9RBY6
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Substrates and Products (Substrate)

Substrates Comment Substrates Organism Products Comment (Products) Rev. Reac.
additional information mechanism of the chlorination reaction of SyrB2 is studied with computational methods. The structure of the SyrB2-substrate complex is modeled with the use of molecular docking procedures. DFT calculations performed with a model involving all first-shell and several second-shell ligands of iron provide energy profiles, which suggest that the two forms of the oxoferryl species can both participate in the reaction. Relative energies of transition states for C-H bond cleavage by these two reactive oxoferryl species dictate the product specificity. The identity of the two oxoferryl species observed in the experimental works is proposed and confirmed by theoretical calculations of their Mössbauer isomer shifts and quadrupole splittings. CASPT2 energy calculations for the oxoferryl species in the quintet, triplet, and septet spin states, together with the DFT results for the reaction pathway, suggest that once the Fe(IV)-O species is formed, the reaction proceeds exclusively on the quintet potential energy surface Pseudomonas syringae pv. syringae ?
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 ?
additional information mechanism of the chlorination reaction of SyrB2 is studied with computational methods. The structure of the SyrB2-substrate complex is modeled with the use of molecular docking procedures. DFT calculations performed with a model involving all first-shell and several second-shell ligands of iron provide energy profiles, which suggest that the two forms of the oxoferryl species can both participate in the reaction. Relative energies of transition states for C-H bond cleavage by these two reactive oxoferryl species dictate the product specificity. The identity of the two oxoferryl species observed in the experimental works is proposed and confirmed by theoretical calculations of their Mössbauer isomer shifts and quadrupole splittings. CASPT2 energy calculations for the oxoferryl species in the quintet, triplet, and septet spin states, together with the DFT results for the reaction pathway, suggest that once the Fe(IV)-O species is formed, the reaction proceeds exclusively on the quintet potential energy surface Pseudomonas syringae pv. syringae B301D ?
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 ?

Synonyms

Synonyms Comment Organism
SyrB2
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 Pseudomonas syringae pv. syringae