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Literature summary extracted from

  • Yu, H.; Liu, J.; Shen, Z.
    Modeling catalytic mechanism of nitrile hydratase by semi-empirical quantum mechanical calculation (2008), J. Mol. Graph. Model., 27, 522-528.
    View publication on PubMed

Metals/Ions

EC Number Metals/Ions Comment Organism Structure
4.2.1.84 Co3+ a Co-type NHase, Co3+ coordinated to a water molecule forms a Co-OH complex mediated by the oxidized alpha-CEA113 Pseudonocardia thermophila

Organism

EC Number Organism UniProt Comment Textmining
4.2.1.84 Pseudonocardia thermophila Q7SID2
-
-
4.2.1.84 Pseudonocardia thermophila JCM 3095 Q7SID2
-
-

Reaction

EC Number Reaction Comment Organism Reaction ID
4.2.1.84 an aliphatic amide = a nitrile + H2O modeling of the catalytic mechanism of nitrile hydratase by semi-empirical quantum mechanical calculation using the enzyme crystal structure, PDB code 1IRE, overview. Active site activation is the first step of NHase catalysis, in which the Co2+ coordinated to a water molecule forms a Co-OH complex mediated by the oxidized alpha-CEA113. Then the oxygen atom in the Co-OH attacks the C atom in the -CN triple bond of acrylonitrile, forming a precursor of acrylamide, proton rearrangement happens transforming the precursor into the final product of acrylamide, under the assistance of the hydrogen atom in the -OH group of alpha-Ser112 Pseudonocardia thermophila
a

Substrates and Products (Substrate)

EC Number Substrates Comment Substrates Organism Products Comment (Products) Rev. Reac.
4.2.1.84 acrylonitrile + H2O analysis of the structure model of the enzyme-substrate complex and catalytic mechanism, overview Pseudonocardia thermophila acrylamide
-
 ?
4.2.1.84 acrylonitrile + H2O analysis of the structure model of the enzyme-substrate complex and catalytic mechanism, overview Pseudonocardia thermophila JCM 3095 acrylamide
-
 ?

Synonyms

EC Number Synonyms Comment Organism
4.2.1.84 Co-type NHase
-
 Pseudonocardia thermophila
4.2.1.84 NHase
-
 Pseudonocardia thermophila