BRENDA - Enzyme Database show
show all sequences of 4.2.3.4

In silico docking and molecular dynamics simulation of 3-dehydroquinate synthase (DHQS) from Mycobacterium tuberculosis

Isa, M.A.; Majumdhar, R.S.; Haider, S.; J. Mol. Model. 24, 132 (2018)

Data extracted from this reference:

Inhibitors
Inhibitors
Commentary
Organism
Structure
ZINC04113772
-
Mycobacterium tuberculosis
ZINC08983432
-
Mycobacterium tuberculosis
ZINC11881196
-
Mycobacterium tuberculosis
ZINC12243261
-
Mycobacterium tuberculosis
ZINC12455413
-
Mycobacterium tuberculosis
ZINC14743064
-
Mycobacterium tuberculosis
ZINC14882944
-
Mycobacterium tuberculosis
ZINC14986690
-
Mycobacterium tuberculosis
ZINC18122756
-
Mycobacterium tuberculosis
ZINC19334122
-
Mycobacterium tuberculosis
ZINC20136483
-
Mycobacterium tuberculosis
ZINC20779557
-
Mycobacterium tuberculosis
ZINC633887
-
Mycobacterium tuberculosis
ZINC633895
-
Mycobacterium tuberculosis
Metals/Ions
Metals/Ions
Commentary
Organism
Structure
Co2+
activates
Mycobacterium tuberculosis
Zn2+
activates
Mycobacterium tuberculosis
Natural Substrates/ Products (Substrates)
Natural Substrates
Organism
Commentary (Nat. Sub.)
Natural Products
Commentary (Nat. Pro.)
Organism (Nat. Pro.)
Reversibility
3-deoxy-D-arabino-hept-2-ulosonate 7-phosphate
Mycobacterium tuberculosis
-
3-dehydroquinate + phosphate
-
-
?
3-deoxy-D-arabino-hept-2-ulosonate 7-phosphate
Mycobacterium tuberculosis H37Rv
-
3-dehydroquinate + phosphate
-
-
?
Organism
Organism
Primary Accession No. (UniProt)
Commentary
Textmining
Mycobacterium tuberculosis
P9WPX9
-
-
Mycobacterium tuberculosis H37Rv
P9WPX9
-
-
Substrates and Products (Substrate)
Substrates
Commentary Substrates
Literature (Substrates)
Organism
Products
Commentary (Products)
Literature (Products)
Organism (Products)
Reversibility
3-deoxy-D-arabino-hept-2-ulosonate 7-phosphate
-
748438
Mycobacterium tuberculosis
3-dehydroquinate + phosphate
-
-
-
?
3-deoxy-D-arabino-hept-2-ulosonate 7-phosphate
-
748438
Mycobacterium tuberculosis H37Rv
3-dehydroquinate + phosphate
-
-
-
?
Inhibitors (protein specific)
Inhibitors
Commentary
Organism
Structure
ZINC04113772
-
Mycobacterium tuberculosis
ZINC08983432
-
Mycobacterium tuberculosis
ZINC11881196
-
Mycobacterium tuberculosis
ZINC12243261
-
Mycobacterium tuberculosis
ZINC12455413
-
Mycobacterium tuberculosis
ZINC14743064
-
Mycobacterium tuberculosis
ZINC14882944
-
Mycobacterium tuberculosis
ZINC14986690
-
Mycobacterium tuberculosis
ZINC18122756
-
Mycobacterium tuberculosis
ZINC19334122
-
Mycobacterium tuberculosis
ZINC20136483
-
Mycobacterium tuberculosis
ZINC20779557
-
Mycobacterium tuberculosis
ZINC633887
-
Mycobacterium tuberculosis
ZINC633895
-
Mycobacterium tuberculosis
Metals/Ions (protein specific)
Metals/Ions
Commentary
Organism
Structure
Co2+
activates
Mycobacterium tuberculosis
Zn2+
activates
Mycobacterium tuberculosis
Natural Substrates/ Products (Substrates) (protein specific)
Natural Substrates
Organism
Commentary (Nat. Sub.)
Natural Products
Commentary (Nat. Pro.)
Organism (Nat. Pro.)
Reversibility
3-deoxy-D-arabino-hept-2-ulosonate 7-phosphate
Mycobacterium tuberculosis
-
3-dehydroquinate + phosphate
-
-
?
3-deoxy-D-arabino-hept-2-ulosonate 7-phosphate
Mycobacterium tuberculosis H37Rv
-
3-dehydroquinate + phosphate
-
-
?
Substrates and Products (Substrate) (protein specific)
Substrates
Commentary Substrates
Literature (Substrates)
Organism
Products
Commentary (Products)
Literature (Products)
Organism (Products)
Reversibility
3-deoxy-D-arabino-hept-2-ulosonate 7-phosphate
-
748438
Mycobacterium tuberculosis
3-dehydroquinate + phosphate
-
-
-
?
3-deoxy-D-arabino-hept-2-ulosonate 7-phosphate
-
748438
Mycobacterium tuberculosis H37Rv
3-dehydroquinate + phosphate
-
-
-
?
Other publictions for EC 4.2.3.4
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)
748438
Isa
In silico docking and molecul ...
Mycobacterium tuberculosis, Mycobacterium tuberculosis H37Rv
J. Mol. Model.
24
132
2018
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2
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14
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2
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Mittelstaedt
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1
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1
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2
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1
2
1
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1
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4
4
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1
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1
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Negron
Fluorinated substrates result ...
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3
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9
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9
3
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9
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3
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9
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3
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9
3
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9
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9
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Negron
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134893
2011
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1
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2
1
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1
1
1
1
1
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1
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1
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1
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4
2
1
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1
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2
1
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1
1
1
1
1
-
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1
1
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703232
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Cloning of 3-dehydroquinate sy ...
Echinacea angustifolia
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2
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Cloning, expression, crystalli ...
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1
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1
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2
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1
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1
1
1
1
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2
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1
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1
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2
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Liu
Structure-based inhibitor disc ...
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1
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1
1
1
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1
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1
1
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2
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1
1
1
1
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2
3
1
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1
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1
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1
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1
1
1
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1
1
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2
2
2
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1
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2
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1
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Crystal structure of dehydroqu ...
Thermus thermophilus, Thermus thermophilus HB8 / ATCC 27634 / DSM 579
Proteins
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249-252
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Carpenter
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Aspergillus nidulans
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1
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Aspergillus nidulans
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137644
Frost
-
In vitro and in vivo inhibitio ...
Escherichia coli
Biosynthesis and molecular regulation of amino acids in plants (Singh, B. K. ; Flores, H. E. ; Shannon, J. C eds. )
163-173
1992
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137619
Myrvold
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Chemical inhibition of dehydro ...
Escherichia coli
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1989
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137620
Pompliano
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Pisum sativum
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111
1866-1871
1989
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2
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1
1
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1
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1
1
1
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718818
Bender
Dehydroquinate synthase: The r ...
Escherichia coli, Escherichia coli RB791
Biochemistry
28
7555-7560
1989
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-
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1
2
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7
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5
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2
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1
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7
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1
2
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1
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718819
Bender
Dehydroquinate synthase: The u ...
Escherichia coli, Escherichia coli RB791
Biochemistry
28
7560-7572
1989
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7
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1
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5
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2
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7
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2
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137621
Matsui
-
Cloning of a gene cluster of a ...
Corynebacterium glutamicum
Agric. Biol. Chem.
52
525-531
1988
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-
1
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1
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-
137623
Mehdi
Dehydroquinate synthase from E ...
Escherichia coli
Methods Enzymol.
142
306-314
1987
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-
1
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1
1
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2
1
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1
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1
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1
1
2
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1
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1
1
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2
1
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1
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1
1
2
-
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-
137624
Coggins
The anatomy of a multifunction ...
Aspergillus nidulans, Escherichia coli, Neurospora crassa, Saccharomyces cerevisiae
Biochem. Soc. Trans.
15
754-759
1987
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1
2
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4
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4
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3
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3
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2
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4
-
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-
137626
Millar
The complete amino acid sequen ...
Escherichia coli
FEBS Lett.
200
11-17
1986
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-
1
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1
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3
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5475
Mousdale
Subcellular localization of th ...
Pisum sativum
Planta
163
241-249
1985
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1
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2
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1
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1
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1
1
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-
137628
Lambert
The 3-dehydroquinate synthase ...
Neurospora crassa
Biochem. J.
226
817-829
1985
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-
-
-
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8
1
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1
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2
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1
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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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8
-
1
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1
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1
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1
1
2
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-
1
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-
-
137629
Frost
Dehydroquinate synthase from E ...
Escherichia coli
Biochemistry
23
4470-4475
1984
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1
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1
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1
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1
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1
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1
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1
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1
1
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1
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1
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1
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1
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-
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-
137630
Duncan
-
Subcloning of the Escherichia ...
Escherichia coli
Biochem. Soc. Trans.
12
274-275
1984
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-
1
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1
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1
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-
-
5468
Bode
Aggregation und Trennbarkeit d ...
Cyberlindnera fabianii, Cyberlindnera jadinii, Hansenula henricii, Lodderomyces elongisporus, Meyerozyma guilliermondii, Neurospora crassa, Rhodotorula mucilaginosa, Rhodotorula sphaerocarpa, Rhodotorula toruloides, Saccharomyces cerevisiae, Saccharomycopsis lipolytica, Wickerhamomyces anomalus
Z. Allg. Mikrobiol.
21
417-422
1981
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18
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12
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18
-
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-
137632
Yamamoto
-
Purification and metal require ...
Vigna mungo
Phytochemistry
19
779-781
1980
-
-
-
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1
1
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1
2
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1
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1
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1
1
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1
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1
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1
2
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1
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1
1
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-
137633
LeMarechal
The interaction of phosphonate ...
Escherichia coli
Biochem. Biophys. Res. Commun.
92
1104-1109
1980
-
-
-
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4
1
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2
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1
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1
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4
-
1
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1
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-
5467
Saijo
Some properties of the initial ...
Camellia sinensis
Agric. Biol. Chem.
43
1427-1432
1979
-
-
-
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-
-
3
-
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1
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1
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1
1
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1
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1
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3
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1
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1
1
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-
-
137635
Maitra
-
5-Dehydro-3-deoxy-D-arabino-he ...
Escherichia coli
J. Biol. Chem.
253
55426-5430
1978
-
-
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4
1
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1
1
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1
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1
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1
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1
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1
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1
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4
-
1
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1
1
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1
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1
-
-
1
-
-
-
-
-
-
-
-
-
-
-
-
-
-
137636
Hasan
Dehydroquinate synthase in Bac ...
Bacillus subtilis
J. Biol. Chem.
253
4999-5004
1978
-
-
-
-
-
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4
2
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2
1
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1
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1
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1
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-
3
-
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1
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1
-
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4
-
2
-
2
1
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1
-
-
1
-
-
-
-
-
3
-
-
-
-
-
-
-
-
-
-
-
137637
Saijo
-
The conversion of 3-deoxyarabi ...
Sorghum sp.
Phytochemistry
17
223-225
1978
-
-
-
-
-
-
2
-
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1
1
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1
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1
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1
1
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1
1
-
1
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1
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2
-
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1
1
-
-
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1
-
1
1
-
-
-
-
-
-
-
1
1
-
-
-
-
-
-
-
-
137638
Lumsden
The subunit structure of the a ...
Neurospora crassa
Biochem. J.
161
599-607
1977
-
-
-
-
-
-
-
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-
2
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1
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1
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1
1
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1
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2
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1
-
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1
1
-
1
-
-
-
-
-
-
-
-
-
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-
-
-
-
137639
Gaertner
Purification of two multienzym ...
Neurospora crassa
Arch. Biochem. Biophys.
151
277-284
1972
-
-
-
-
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1
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1
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1
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1
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1
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-
-
-
-
-
-
-
-
-
137640
Srinivasan
The enzymic conversion of 3-de ...
Escherichia coli
J. Biol. Chem.
238
3176-3182
1963
-
-
-
-
-
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1
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1
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1
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1
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1
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1
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1
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