Cloned (Comment) | Organism |
---|---|
expressed in Escherichia coli BL21(DE3) cells | Helicobacter pylori |
Crystallization (Comment) | Organism |
---|---|
molecular modeling and docking of inhibitors. The active site is rather roomy and deep, forming an L-shape channel on the surface of the protein, and compound 3-methoxy-4-[[2-([2-methoxy-4-[(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl)benzyl]oxy]benzaldehyde prefers the corner area of L-shape channel, while compound 5-bromo-2-(5-[[1-(3,4-dichlorophenyl)-3,5-dioxo-4-pyrazolidinylidene]methyl]-2-furyl)benzoic acid binds the short arm of the channel in the binding interactions | Helicobacter pylori |
Inhibitors | Comment | Organism | Structure |
---|---|---|---|
3-methoxy-4-[[2-([2-methoxy-4-[(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl)benzyl]oxy]benzaldehyde | noncompetitive inhibitor with respect to both shikimate and MgATP | Helicobacter pylori | |
5-bromo-2-(5-[[1-(3,4-dichlorophenyl)-3,5-dioxo-4-pyrazolidinylidene]methyl]-2-furyl)benzoic acid | competitive inhibitor toward shikimate and noncompetitive inhibitor with respect to MgATP | Helicobacter pylori |
Metals/Ions | Comment | Organism | Structure |
---|---|---|---|
Mg2+ | required for activity | Helicobacter pylori |
Organism | UniProt | Comment | Textmining |
---|---|---|---|
Helicobacter pylori | - |
- |
- |
Helicobacter pylori SS1 | - |
- |
- |
Purification (Comment) | Organism |
---|---|
immobilized-nickel ion affinity chromatography and Sephacryl S-100 gel filtration | Helicobacter pylori |
Substrates | Comment Substrates | Organism | Products | Comment (Products) | Rev. | Reac. |
---|---|---|---|---|---|---|
ATP + shikimate | - |
Helicobacter pylori | ADP + shikimate 3-phosphate | - |
? | |
ATP + shikimate | - |
Helicobacter pylori SS1 | ADP + shikimate 3-phosphate | - |
? |
Cofactor | Comment | Organism | Structure |
---|---|---|---|
ATP | - |
Helicobacter pylori |
Ki Value [mM] | Ki Value maximum [mM] | Inhibitor | Comment | Organism | Structure |
---|---|---|---|---|---|
0.00219 | - |
5-bromo-2-(5-[[1-(3,4-dichlorophenyl)-3,5-dioxo-4-pyrazolidinylidene]methyl]-2-furyl)benzoic acid | pH 8.0, 25°C | Helicobacter pylori | |
0.00219 | - |
5-bromo-2-(5-[[1-(3,4-dichlorophenyl)-3,5-dioxo-4-pyrazolidinylidene]methyl]-2-furyl)benzoic acid | in 100 mM TrisHCl (pH 8.0), 50 mM KCl, 5 mM MgCl2, 2 mM ATP, 2 mM phosphoenolpyruvate, 0.7 mM NADH, 3 U/ml proteinase K, 2.5 U/ml lactate dehydrogenase, and 2 mM shikimate, at 25°C | Helicobacter pylori | |
0.00948 | - |
3-methoxy-4-[[2-([2-methoxy-4-[(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl)benzyl]oxy]benzaldehyde | pH 8.0, 25°C | Helicobacter pylori | |
0.00948 | - |
3-methoxy-4-[[2-([2-methoxy-4-[(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl)benzyl]oxy]benzaldehyde | in 100 mM TrisHCl (pH 8.0), 50 mM KCl, 5 mM MgCl2, 2 mM ATP, 2 mM phosphoenolpyruvate, 0.7 mM NADH, 3 U/ml proteinase K, 2.5 U/ml lactate dehydrogenase, and 2 mM shikimate, at 25°C | Helicobacter pylori |
IC50 Value | IC50 Value Maximum | Comment | Organism | Inhibitor | Structure |
---|---|---|---|---|---|
0.0055 | - |
in 100 mM TrisHCl (pH 8.0), 50 mM KCl, 5 mM MgCl2, 2 mM ATP, 2 mM phosphoenolpyruvate, 0.7 mM NADH, 3 U/ml proteinase K, 2.5 U/ml lactate dehydrogenase, and 2 mM shikimate, at 25°C | Helicobacter pylori | 3-methoxy-4-[[2-([2-methoxy-4-[(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl)benzyl]oxy]benzaldehyde | |
0.0064 | - |
in 100 mM TrisHCl (pH 8.0), 50 mM KCl, 5 mM MgCl2, 2 mM ATP, 2 mM phosphoenolpyruvate, 0.7 mM NADH, 3 U/ml proteinase K, 2.5 U/ml lactate dehydrogenase, and 2 mM shikimate, at 25°C | Helicobacter pylori | 5-bromo-2-(5-[[1-(3,4-dichlorophenyl)-3,5-dioxo-4-pyrazolidinylidene]methyl]-2-furyl)benzoic acid |