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Crystal structure of meso-2,3-butanediol dehydrogenase in a complex with NAD+ and inhibitor mercaptoethanol at 1.7 A resolution for understanding of chiral substrate recognition mechanisms

Otagiri, M.; Kurisu, G.; Ui, S.; Takusagawa, Y.; Ohkuma, M.; Kudo, T.; Kusunoki, M.; J. Biochem. 129, 205-208 (2001)

Data extracted from this reference:

Cloned(Commentary)
Commentary
Organism
expression in Escherichia coli
Klebsiella pneumoniae
Crystallization (Commentary)
Crystallization
Organism
in complex with substrate meso-2,3-butanediol and inhibitor 2-mercaptoethanol, to 1.7 A resolution. The overall strucuture is similar to that of other short chain dehydrogenase/reductase enzymes, the NAD+ binding site, and the positions of catalytic residues Ser139, Tyr152, and Lys156 are also conserved. 2-Mercaptoethanol forms hydrogens bonds with residues Gln 140 and Gly 183 close to the active site, which are important but not sufficient for distiguishing stereoisomerism of a chiral substrate
Klebsiella pneumoniae
Engineering
Amino acid exchange
Commentary
Organism
Q140I
mutation mimicking the corresponding residue in (S,S)-butanediol dehydrogenase. No activity with substrates meso-butanediol or (S,S)-butanediol
Klebsiella pneumoniae
Q140I/N146F
mutation mimicking the corresponding residues in (S,S)-butanediol dehydrogenase. Poor activity with substrates meso-butanediol or (S,S)-butanediol
Klebsiella pneumoniae
Inhibitors
Inhibitors
Commentary
Organism
Structure
2-mercaptoethanol
competitive
Klebsiella pneumoniae
Organism
Organism
Primary Accession No. (UniProt)
Commentary
Textmining
Klebsiella pneumoniae
-
-
-
Reaction
Reaction
Commentary
Organism
(2R,3S)-butane-2,3-diol + NAD+ = acetoin + NADH + H+
catalytic triad is formed by residues Ser139, Tyr 152, and Lys156
Klebsiella pneumoniae
Substrates and Products (Substrate)
Substrates
Commentary Substrates
Literature (Substrates)
Organism
Products
Commentary (Products)
Literature (Products)
Organism (Products)
Reversibility
meso-2,3-butanediol + NAD+
-
246405
Klebsiella pneumoniae
acetoin + NADH + H+
-
-
-
?
Ki Value [mM]
Ki Value [mM]
Ki Value maximum [mM]
Inhibitor
Commentary
Organism
Structure
0.52
-
2-mercaptoethanol
pH 8.0, temperature not specified in the publication
Klebsiella pneumoniae
Cloned(Commentary) (protein specific)
Commentary
Organism
expression in Escherichia coli
Klebsiella pneumoniae
Crystallization (Commentary) (protein specific)
Crystallization
Organism
in complex with substrate meso-2,3-butanediol and inhibitor 2-mercaptoethanol, to 1.7 A resolution. The overall strucuture is similar to that of other short chain dehydrogenase/reductase enzymes, the NAD+ binding site, and the positions of catalytic residues Ser139, Tyr152, and Lys156 are also conserved. 2-Mercaptoethanol forms hydrogens bonds with residues Gln 140 and Gly 183 close to the active site, which are important but not sufficient for distiguishing stereoisomerism of a chiral substrate
Klebsiella pneumoniae
Engineering (protein specific)
Amino acid exchange
Commentary
Organism
Q140I
mutation mimicking the corresponding residue in (S,S)-butanediol dehydrogenase. No activity with substrates meso-butanediol or (S,S)-butanediol
Klebsiella pneumoniae
Q140I/N146F
mutation mimicking the corresponding residues in (S,S)-butanediol dehydrogenase. Poor activity with substrates meso-butanediol or (S,S)-butanediol
Klebsiella pneumoniae
Inhibitors (protein specific)
Inhibitors
Commentary
Organism
Structure
2-mercaptoethanol
competitive
Klebsiella pneumoniae
Ki Value [mM] (protein specific)
Ki Value [mM]
Ki Value maximum [mM]
Inhibitor
Commentary
Organism
Structure
0.52
-
2-mercaptoethanol
pH 8.0, temperature not specified in the publication
Klebsiella pneumoniae
Substrates and Products (Substrate) (protein specific)
Substrates
Commentary Substrates
Literature (Substrates)
Organism
Products
Commentary (Products)
Literature (Products)
Organism (Products)
Reversibility
meso-2,3-butanediol + NAD+
-
246405
Klebsiella pneumoniae
acetoin + NADH + H+
-
-
-
?
Other publictions for EC 1.1.1.B20
No.
1st author
Pub Med
title
organims
journal
volume
pages
year
Activating Compound
Application
Cloned(Commentary)
Crystallization (Commentary)
Engineering
General Stability
Inhibitors
KM Value [mM]
Localization
Metals/Ions
Molecular Weight [Da]
Natural Substrates/ Products (Substrates)
Organic Solvent Stability
Organism
Oxidation Stability
Posttranslational Modification
Purification (Commentary)
Reaction
Renatured (Commentary)
Source Tissue
Specific Activity [micromol/min/mg]
Storage Stability
Substrates and Products (Substrate)
Subunits
Temperature Optimum [C]
Temperature Range [C]
Temperature Stability [C]
Turnover Number [1/s]
pH Optimum
pH Range
pH Stability
Cofactor
Ki Value [mM]
pI Value
IC50 Value
Activating Compound (protein specific)
Application (protein specific)
Cloned(Commentary) (protein specific)
Cofactor (protein specific)
Crystallization (Commentary) (protein specific)
Engineering (protein specific)
General Stability (protein specific)
IC50 Value (protein specific)
Inhibitors (protein specific)
Ki Value [mM] (protein specific)
KM Value [mM] (protein specific)
Localization (protein specific)
Metals/Ions (protein specific)
Molecular Weight [Da] (protein specific)
Natural Substrates/ Products (Substrates) (protein specific)
Organic Solvent Stability (protein specific)
Oxidation Stability (protein specific)
Posttranslational Modification (protein specific)
Purification (Commentary) (protein specific)
Renatured (Commentary) (protein specific)
Source Tissue (protein specific)
Specific Activity [micromol/min/mg] (protein specific)
Storage Stability (protein specific)
Substrates and Products (Substrate) (protein specific)
Subunits (protein specific)
Temperature Optimum [C] (protein specific)
Temperature Range [C] (protein specific)
Temperature Stability [C] (protein specific)
Turnover Number [1/s] (protein specific)
pH Optimum (protein specific)
pH Range (protein specific)
pH Stability (protein specific)
pI Value (protein specific)
Expression
General Information
General Information (protein specific)
Expression (protein specific)
KCat/KM [mM/s]
KCat/KM [mM/s] (protein specific)
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2
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1
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2
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3
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2
2
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710944
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1
1
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712019
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FEBS Lett.
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7
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246405
Otagiri
Crystal structure of meso-2,3- ...
Klebsiella pneumoniae
J. Biochem.
129
205-208
2001
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1
1
2
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1
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1
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1
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246408
Ui
Formation of a chiral acetoini ...
Klebsiella pneumoniae
Lett. Appl. Microbiol.
28
457-460
1999
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1
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1
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1
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