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Literature summary for 1.1.1.311 extracted from

  • Stawoska, I.; Dudzik, A.; Wasylewski, M.; Jemiola-Rzeminska, M.; Skoczowski, A.; Strzalka, K.; Szaleniec, M.
    DFT-based prediction of reactivity of short-chain alcohol dehydrogenase (2017), J. Comput. Aided Mol. Des., 31, 587-602 .
    View publication on PubMedView publication on EuropePMC
Search for more literature for 1.1.1.311

Cloned(Commentary)

Cloned (Comment) Organism
recombinant overexpression of PEDH in Escherichia coli Aromatoleum aromaticum

KM Value [mM]

KM Value [mM] KM Value Maximum [mM] Substrate Comment Organism Structure
additional information
-
 additional information kinetic and thermodynamic analysis, isothermal titration calorimetry, molecular modelling, overview Aromatoleum aromaticum

Natural Substrates/ Products (Substrates)

Natural Substrates Organism Comment (Nat. Sub.) Natural Products Comment (Nat. Pro.) Rev. Reac.
(S)-1-phenylethanol + NAD+ Aromatoleum aromaticum
-
 acetophenone + NADH + H+
-
 r
(S)-1-phenylethanol + NAD+ Aromatoleum aromaticum EbN1
-
 acetophenone + NADH + H+
-
 r

Organism

Organism UniProt Comment Textmining
Aromatoleum aromaticum Q5P5I4
-
-
Aromatoleum aromaticum EbN1 Q5P5I4
-
-

Purification (Commentary)

Purification (Comment) Organism
recombinant PEDH from Escherichia coli Aromatoleum aromaticum

Substrates and Products (Substrate)

Substrates Comment Substrates Organism Products Comment (Products) Rev. Reac.
(S)-1-phenylethanol + NAD+
-
 Aromatoleum aromaticum acetophenone + NADH + H+
-
 r
(S)-1-phenylethanol + NAD+
-
 Aromatoleum aromaticum EbN1 acetophenone + NADH + H+
-
 r
2,2-dichloroacetophenone + NADH + H+
-
 Aromatoleum aromaticum ? + NAD+
-
 r
2-acetylpyridine + NADH + H+
-
 Aromatoleum aromaticum ? + NAD+
-
 r
2-acetylpyridine + NADH + H+
-
 Aromatoleum aromaticum EbN1 ? + NAD+
-
 r
2-chloroacetophenone + NADH + H+
-
 Aromatoleum aromaticum ? + NAD+
-
 r
4'-bromoacetophenone + NADH + H+
-
 Aromatoleum aromaticum (S)-4-(1-bromoethyl)phenol + NAD+
-
 r
4'-chloroacetophenone + NADH + H+
-
 Aromatoleum aromaticum (S)-4-(1-chloroethyl)phenol + NAD+
-
 r
4'-ethylacetophenone + NADH + H+
-
 Aromatoleum aromaticum ? + NAD+
-
 r
4'-fluoroacetophenone + NADH + H+
-
 Aromatoleum aromaticum (S)-4-(1-fluoroethyl)phenol + NAD+
-
 r
4'-hydroxyacetophenone + NADH + H+
-
 Aromatoleum aromaticum (S)-4-(1-hydroxyethyl)phenol + NAD+
-
 r
4'-hydroxyacetophenone + NADH + H+
-
 Aromatoleum aromaticum EbN1 (S)-4-(1-hydroxyethyl)phenol + NAD+
-
 r
4'-methoxyacetophenone + NADH + H+
-
 Aromatoleum aromaticum (S)-4-(1-methoxyethyl)phenol + NAD+
-
 r
4'-nitroacetophenone + NADH + H+
-
 Aromatoleum aromaticum (S)-4-(1-nitroethyl)phenol + NAD+
-
 r
4-acetylpyridine + NADH + H+
-
 Aromatoleum aromaticum ? + NAD+
-
 r
acetophenone + NADH + H+
-
 Aromatoleum aromaticum (S)-1-phenylethanol + NAD+
-
 r
acetophenone + NADH + H+
-
 Aromatoleum aromaticum EbN1 (S)-1-phenylethanol + NAD+
-
 r
additional information the low pH cluster model is used to investigate kinetics and thermodynamics of the PEDH catalysed reductions of ketones to alcohols. The optimization of enzyme-ketone complexes (ES), transitions states (TS) as well as the enzyme-alcohol complexes (EP) are obtained for acetophenone and its structural analogues: 2,2-di-chloroacetophenone, 2-chloroacetophenone, 4'-nitroacetophenone, 4'-hydroxyacetophenone, 4'-methoxyacetophenone, 4'-ethylacetophenone, 4'-fluoroacetophenone, 4'-chloroacetophenone, 4'-bromoacetophenone, and 2-acetyl- and 4-acetylpyridine. Analysis of transition states for acetophenone derivatives, kinetic and thermodynamic analysis, overview Aromatoleum aromaticum ?
-
-
additional information the low pH cluster model is used to investigate kinetics and thermodynamics of the PEDH catalysed reductions of ketones to alcohols. The optimization of enzyme-ketone complexes (ES), transitions states (TS) as well as the enzyme-alcohol complexes (EP) are obtained for acetophenone and its structural analogues: 2,2-di-chloroacetophenone, 2-chloroacetophenone, 4'-nitroacetophenone, 4'-hydroxyacetophenone, 4'-methoxyacetophenone, 4'-ethylacetophenone, 4'-fluoroacetophenone, 4'-chloroacetophenone, 4'-bromoacetophenone, and 2-acetyl- and 4-acetylpyridine. Analysis of transition states for acetophenone derivatives, kinetic and thermodynamic analysis, overview Aromatoleum aromaticum EbN1 ?
-
-

Subunits

Subunits Comment Organism
homotetramer crystal structure analysis Aromatoleum aromaticum

Synonyms

Synonyms Comment Organism
PED
-
 Aromatoleum aromaticum
PedH
-
 Aromatoleum aromaticum

Temperature Optimum [°C]

Temperature Optimum [°C] Temperature Optimum Maximum [°C] Comment Organism
30
-
 assay at Aromatoleum aromaticum

pH Optimum

pH Optimum Minimum pH Optimum Maximum Comment Organism
5.5
-
 assay at Aromatoleum aromaticum

Cofactor

Cofactor Comment Organism Structure
NAD+
-
 Aromatoleum aromaticum
NADH
-
 Aromatoleum aromaticum

General Information

General Information Comment Organism
evolution PEDH belongs to the short-chain dehydrogenase/reductase superfamily Aromatoleum aromaticum
additional information the reaction mechanism of ketone reduction by short chain dehydrogenase/reductase, (S)-1-phenylethanol dehydrogenase from Aromatoleum aromaticum, is studied with DFT methods using cluster model approach Aromatoleum aromaticum