BRENDA - Enzyme Database
show all sequences of 5.4.99.18

Identification of B. anthracis N(5)-carboxyaminoimidazole ribonucleotide mutase (PurE) active site binding compounds via fragment library screening

Lei, H.; Jones, C.; Zhu, T.; Patel, K.; Wolf, N.M.; Fung, L.W.; Lee, H.; Johnson, M.E.; Bioorg. Med. Chem. 24, 596-605 (2016)

Data extracted from this reference:

Application
Application
Commentary
Organism
drug development
the enzyme in the de novo purine biosynthesis pathway is an attractive target for antibacterial drug design. Zenobia fragment library screening by saturation transfer difference nucleus magnetic resonance (STD-NMR), water-ligand observed via gradient spectroscopy (WaterLOGSY) NMR, and surface plasmon resonance (SPR) methods, method optimization, overview. The selected compouds are categorized into five different basic scaffolds, and at least two fragments from two different scaffolds exhibit inhibitory activity against the BaPurE enzyme
Bacillus anthracis
Cloned(Commentary)
Cloned (Commentary)
Organism
recombinant expression of N-terminally His-tagged enzyme
Bacillus anthracis
Inhibitors
Inhibitors
Commentary
Organism
Structure
(2-bromo-5-ethoxy-4-methoxyphenyl)methanol
-
Bacillus anthracis
(2-ethoxyphenyl)(morpholino)methanethione
-
Bacillus anthracis
(5-(2-chlorophenyl)isoxazol-3-yl)methanamine
-
Bacillus anthracis
2-methyl-N-(5-methylthiazol-2-yl)furan-3-carboxamide
-
Bacillus anthracis
3,4-dihydroxybenzoic acid
a scaffold hit from library screening
Bacillus anthracis
3-(4-methoxyphenyl)-1H-pyrazol-5-amine
-
Bacillus anthracis
3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
-
Bacillus anthracis
4,5-dichlorobenzene-1,2-diol
-
Bacillus anthracis
5-ethyl-N-(1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
49% inhibition at 0.025 mM
Bacillus anthracis
5-fluoro-1H-indole-2-carboxylic acid
a scaffold hit from library screening
Bacillus anthracis
6-methoxyquinolin-3-amine
-
Bacillus anthracis
indoline-1-carbothioamide
-
Bacillus anthracis
isoquinolin-1-amine
a scaffold hit from library screening
Bacillus anthracis
N-(3-fluorophenyl)-5-methylisoxazole-3-carboxamide
-
Bacillus anthracis
N-(p-tolyl)-1,2,3,4-thiatriazol-5-amine
36% inhibition at 0.1 mM
Bacillus anthracis
pyridin-4-yl(p-tolyl)methanamine
-
Bacillus anthracis
Natural Substrates/ Products (Substrates)
Natural Substrates
Organism
Commentary (Nat. Sub.)
Natural Products
Commentary (Nat. Pro.)
Organism (Nat. Pro.)
Reversibility
ID
5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole
Bacillus anthracis
-
5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate
-
-
r
Organism
Organism
UniProt
Commentary
Textmining
Bacillus anthracis
A0A1S0QXP6
-
-
Purification (Commentary)
Purification (Commentary)
Organism
recombinant N-terminally His-tagged enzyme by nickel affinity chromatography, and tag cleavage by thrombin, followed by another step of nickel affinity chromatography, benzamidine affinity chromatography, and gel filtration
Bacillus anthracis
Substrates and Products (Substrate)
Substrates
Commentary Substrates
Literature (Substrates)
Organism
Products
Commentary (Products)
Literature (Products)
Organism (Products)
Reversibility
Substrate Product ID
5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole
-
747257
Bacillus anthracis
5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate
-
-
-
r
Synonyms
Synonyms
Commentary
Organism
BaPurE
-
Bacillus anthracis
N5-carboxyaminoimidazole ribonucleotide mutase
-
Bacillus anthracis
PurE
-
Bacillus anthracis
Temperature Optimum [C]
Temperature Optimum [C]
Temperature Optimum Maximum [C]
Commentary
Organism
25
-
assay at
Bacillus anthracis
pH Optimum
pH Optimum Minimum
pH Optimum Maximum
Commentary
Organism
7.5
-
assay at
Bacillus anthracis
Application (protein specific)
Application
Commentary
Organism
drug development
the enzyme in the de novo purine biosynthesis pathway is an attractive target for antibacterial drug design. Zenobia fragment library screening by saturation transfer difference nucleus magnetic resonance (STD-NMR), water-ligand observed via gradient spectroscopy (WaterLOGSY) NMR, and surface plasmon resonance (SPR) methods, method optimization, overview. The selected compouds are categorized into five different basic scaffolds, and at least two fragments from two different scaffolds exhibit inhibitory activity against the BaPurE enzyme
Bacillus anthracis
Cloned(Commentary) (protein specific)
Commentary
Organism
recombinant expression of N-terminally His-tagged enzyme
Bacillus anthracis
Inhibitors (protein specific)
Inhibitors
Commentary
Organism
Structure
(2-bromo-5-ethoxy-4-methoxyphenyl)methanol
-
Bacillus anthracis
(2-ethoxyphenyl)(morpholino)methanethione
-
Bacillus anthracis
(5-(2-chlorophenyl)isoxazol-3-yl)methanamine
-
Bacillus anthracis
2-methyl-N-(5-methylthiazol-2-yl)furan-3-carboxamide
-
Bacillus anthracis
3,4-dihydroxybenzoic acid
a scaffold hit from library screening
Bacillus anthracis
3-(4-methoxyphenyl)-1H-pyrazol-5-amine
-
Bacillus anthracis
3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
-
Bacillus anthracis
4,5-dichlorobenzene-1,2-diol
-
Bacillus anthracis
5-ethyl-N-(1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
49% inhibition at 0.025 mM
Bacillus anthracis
5-fluoro-1H-indole-2-carboxylic acid
a scaffold hit from library screening
Bacillus anthracis
6-methoxyquinolin-3-amine
-
Bacillus anthracis
indoline-1-carbothioamide
-
Bacillus anthracis
isoquinolin-1-amine
a scaffold hit from library screening
Bacillus anthracis
N-(3-fluorophenyl)-5-methylisoxazole-3-carboxamide
-
Bacillus anthracis
N-(p-tolyl)-1,2,3,4-thiatriazol-5-amine
36% inhibition at 0.1 mM
Bacillus anthracis
pyridin-4-yl(p-tolyl)methanamine
-
Bacillus anthracis
Natural Substrates/ Products (Substrates) (protein specific)
Natural Substrates
Organism
Commentary (Nat. Sub.)
Natural Products
Commentary (Nat. Pro.)
Organism (Nat. Pro.)
Reversibility
ID
5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole
Bacillus anthracis
-
5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate
-
-
r
Purification (Commentary) (protein specific)
Commentary
Organism
recombinant N-terminally His-tagged enzyme by nickel affinity chromatography, and tag cleavage by thrombin, followed by another step of nickel affinity chromatography, benzamidine affinity chromatography, and gel filtration
Bacillus anthracis
Substrates and Products (Substrate) (protein specific)
Substrates
Commentary Substrates
Literature (Substrates)
Organism
Products
Commentary (Products)
Literature (Products)
Organism (Products)
Reversibility
ID
5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole
-
747257
Bacillus anthracis
5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate
-
-
-
r
Temperature Optimum [C] (protein specific)
Temperature Optimum [C]
Temperature Optimum Maximum [C]
Commentary
Organism
25
-
assay at
Bacillus anthracis
pH Optimum (protein specific)
pH Optimum Minimum
pH Optimum Maximum
Commentary
Organism
7.5
-
assay at
Bacillus anthracis
General Information
General Information
Commentary
Organism
metabolism
enzyme PurE is involved in the de novo purine biosynthesis pathway
Bacillus anthracis
physiological function
enzyme PurE is crucial for Bacillus anthracis survival in serum
Bacillus anthracis
General Information (protein specific)
General Information
Commentary
Organism
metabolism
enzyme PurE is involved in the de novo purine biosynthesis pathway
Bacillus anthracis
physiological function
enzyme PurE is crucial for Bacillus anthracis survival in serum
Bacillus anthracis
Other publictions for EC 5.4.99.18
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
Synonyms
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)
747257
Lei
Identification of B. anthraci ...
Bacillus anthracis
Bioorg. Med. Chem.
24
596-605
2016
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747253
Kim
Identification of Bacillus an ...
Bacillus anthracis
Bioorg. Med. Chem.
23
1492-1499
2015
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6
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726578
Brugarolas
Structural and biochemical cha ...
Staphylococcus aureus
Acta Crystallogr. Sect. D
67
707-715
2011
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1
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678260
Hoskins
N5-CAIR mutase: role of a CO2 ...
Escherichia coli
Biochemistry
46
2842-2855
2007
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3
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678322
Schaefer
Multiple active site histidine ...
Acetobacter aceti
Biochemistry
46
9507-9512
2007
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678203
Constantine
Biochemical and structural stu ...
Acetobacter aceti
Biochemistry
45
8193-8208
2006
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8
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660590
Settembre
Acidophilic adaptations in the ...
Acetobacter aceti
Acta Crystallogr. Sect. D
60
1753-1760
2004
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4
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663353
Schwarzenbacher
Crystal structure of a phospho ...
Thermotoga maritima
Proteins
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2004
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Structure
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1999
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Sorensen
Identification and sequence an ...
Saccharolobus solfataricus, Saccharolobus solfataricus DSM 1617
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Corynebacterium ammoniagenes
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661050
Mueller
N5-carboxyaminoimidazole ribon ...
Escherichia coli
Biochemistry
33
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1994
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Purification and characterizat ...
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Biochemistry
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1992
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Escherichia coli, Escherichia coli NK6051
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