Cloned (Comment) | Organism |
---|---|
recombinant expression of N-terminally His10-tagged enzyme in Escherichia coli strain BL21(DE3) | Escherichia coli |
recombinant expression of N-terminally His10-tagged enzyme in Escherichia coli strain BL21(DE3) | Mycobacterium tuberculosis |
Crystallization (Comment) | Organism |
---|---|
purified recombinant detagged enzyme in complex with inhibitor 2,4-bis(aziridin-1-yl)-6-(1-phenylpyrrol-2-yl)-S-triazine or N2,N4-dimethyl-6-(1-phenyl-1H-pyrrol-2-yl)-1,3,5-triazine-2,4-diamine, hanging drop vapour diffusion method, mixing of 7 mg/ml protein in 40 mM Tris-HCl pH 8.0, 100 mM NaCl, and 2 mM 2-mercaptoethanol, with reservoir solution containing 0.1 M HEPES pH 7.5, 1.6 M NaH2PO4, and 0.2 M KH2PO4, or 0.1 M HEPES pH 7.75, 1.4 M KH2PO4, and 2 mM CaCl2, respectively, 22°C, overnight, X-ray diffraction structure determination and analysis at 2.65 A and 2.45 A resolution, respectively. 2,4-Bis(aziridin-1-yl)-6-(1-phenylpyrrol-2-yl)-S-triazine is co-crystallized, while N2,N4-dimethyl-6-(1-phenyl-1H-pyrrol-2-yl)-1,3,5-triazine-2,4-diamine is bound by soaking | Mycobacterium tuberculosis |
Inhibitors | Comment | Organism | Structure |
---|---|---|---|
1,1'-[6-(1-phenyl-1H-pyrrol-2-yl)-1,3,5-triazine-2,4-diyl]bis(azepane) | - |
Escherichia coli | |
1,1'-[6-(1-phenyl-1H-pyrrol-2-yl)-1,3,5-triazine-2,4-diyl]bis(azepane) | - |
Mycobacterium tuberculosis | |
1,1'-[6-[1-(3,5-dimethylphenyl)-1H-pyrrol-2-yl]-1,3,5-triazine-2,4-diyl]bis(azepane) | - |
Escherichia coli | |
1,1'-[6-[1-(3,5-dimethylphenyl)-1H-pyrrol-2-yl]-1,3,5-triazine-2,4-diyl]bis(azepane) | - |
Mycobacterium tuberculosis | |
1-(2-phenylethyl)-1H-pyrrole | - |
Escherichia coli | |
1-(2-phenylethyl)-1H-pyrrole | - |
Mycobacterium tuberculosis | |
1-(3,5-dimethylphenyl)-1H-pyrrole | - |
Escherichia coli | |
1-(3,5-dimethylphenyl)-1H-pyrrole | - |
Mycobacterium tuberculosis | |
1-(3-phenylpropyl)-1H-pyrrole | - |
Escherichia coli | |
1-(3-phenylpropyl)-1H-pyrrole | - |
Mycobacterium tuberculosis | |
1-benzyl-1H-pyrrole | - |
Escherichia coli | |
1-benzyl-1H-pyrrole | - |
Mycobacterium tuberculosis | |
1-cyclohexyl-1H-pyrrole | - |
Escherichia coli | |
1-cyclohexyl-1H-pyrrole | - |
Mycobacterium tuberculosis | |
1-[4-(1-benzyl-1H-tetrazol-5-yl)-4-[(prop-2-yn-1-yl)amino]piperidin-1-yl]-3-(3-methyl-3H-diazirin-3-yl)propan-1-one | - |
Escherichia coli | |
1-[4-(1-benzyl-1H-tetrazol-5-yl)-4-[(prop-2-yn-1-yl)amino]piperidin-1-yl]-3-(3-methyl-3H-diazirin-3-yl)propan-1-one | - |
Mycobacterium tuberculosis | |
1-[4-chloro-6-(1-phenyl-1H-pyrrol-2-yl)-1,3,5-triazin-2-yl]azepane | - |
Escherichia coli | |
1-[4-chloro-6-(1-phenyl-1H-pyrrol-2-yl)-1,3,5-triazin-2-yl]azepane | - |
Mycobacterium tuberculosis | |
10-bromo-3-(butylsulfanyl)-6-(thiophen-2-yl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine | - |
Escherichia coli | |
10-bromo-3-(butylsulfanyl)-6-(thiophen-2-yl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine | - |
Mycobacterium tuberculosis | |
2,4-bis(aziridin-1-yl)-6-(1-phenyl-1H-pyrrol-2-yl)-1,3,5-triazine | - |
Escherichia coli | |
2,4-bis(aziridin-1-yl)-6-(1-phenyl-1H-pyrrol-2-yl)-1,3,5-triazine | - |
Mycobacterium tuberculosis | |
2,4-bis(aziridin-1-yl)-6-(1-phenylpyrrol-2-yl)-S-triazine | allosteric inhibitor | Escherichia coli | |
2,4-bis(aziridin-1-yl)-6-(1-phenylpyrrol-2-yl)-S-triazine | allosteric inhibitor | Mycobacterium tuberculosis | |
2,4-bis(morpholin-4-yl)-6-(1-phenyl-1H-pyrrol-2-yl)-1,3,5-triazine | - |
Escherichia coli | |
2,4-bis(morpholin-4-yl)-6-(1-phenyl-1H-pyrrol-2-yl)-1,3,5-triazine | - |
Mycobacterium tuberculosis | |
2,4-bis[(oxiran-2-yl)methoxy]-6-(1-phenyl-1H-pyrrol-2-yl)-1,3,5-triazine | - |
Escherichia coli | |
2,4-bis[(oxiran-2-yl)methoxy]-6-(1-phenyl-1H-pyrrol-2-yl)-1,3,5-triazine | - |
Mycobacterium tuberculosis | |
2,4-dichloro-6-(1-cyclohexyl-1H-pyrrol-2-yl)-1,3,5-triazine | - |
Escherichia coli | |
2,4-dichloro-6-(1-cyclohexyl-1H-pyrrol-2-yl)-1,3,5-triazine | - |
Mycobacterium tuberculosis | |
2,4-dichloro-6-(1-phenyl-1H-pyrrol-2-yl)-1,3,5-triazine | - |
Escherichia coli | |
2,4-dichloro-6-(1-phenyl-1H-pyrrol-2-yl)-1,3,5-triazine | - |
Mycobacterium tuberculosis | |
2,4-dichloro-6-[1-(2-phenylethyl)-1H-pyrrol-2-yl]-1,3,5-triazine | - |
Escherichia coli | |
2,4-dichloro-6-[1-(2-phenylethyl)-1H-pyrrol-2-yl]-1,3,5-triazine | - |
Mycobacterium tuberculosis | |
2,4-dichloro-6-[1-(3,5-dimethylphenyl)-1H-pyrrol-2-yl]-1,3,5-triazine | - |
Escherichia coli | |
2,4-dichloro-6-[1-(3,5-dimethylphenyl)-1H-pyrrol-2-yl]-1,3,5-triazine | - |
Mycobacterium tuberculosis | |
2,4-dichloro-6-[1-(3-phenylpropyl)-1H-pyrrol-2-yl]-1,3,5-triazine | - |
Escherichia coli | |
2,4-dichloro-6-[1-(3-phenylpropyl)-1H-pyrrol-2-yl]-1,3,5-triazine | - |
Mycobacterium tuberculosis | |
2-(1-benzyl-1H-pyrrol-2-yl)-4,6-dichloro-1,3,5-triazine | - |
Escherichia coli | |
2-(1-benzyl-1H-pyrrol-2-yl)-4,6-dichloro-1,3,5-triazine | - |
Mycobacterium tuberculosis | |
2-(1-phenyl-1H-pyrrol-2-yl)-4,6-di(piperidin-1-yl)-1,3,5-triazine | - |
Escherichia coli | |
2-(1-phenyl-1H-pyrrol-2-yl)-4,6-di(piperidin-1-yl)-1,3,5-triazine | - |
Mycobacterium tuberculosis | |
2-(1-phenyl-1H-pyrrol-2-yl)-4,6-di(pyrrolidin-1-yl)-1,3,5-triazine | - |
Escherichia coli | |
2-(1-phenyl-1H-pyrrol-2-yl)-4,6-di(pyrrolidin-1-yl)-1,3,5-triazine | - |
Mycobacterium tuberculosis | |
2-chloro-4-(methanesulfonyl)benzoic acid | - |
Escherichia coli | |
2-chloro-4-(methanesulfonyl)benzoic acid | - |
Mycobacterium tuberculosis | |
2-methyl-4-(3-phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)quinoline | - |
Escherichia coli | |
2-methyl-4-(3-phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)quinoline | - |
Mycobacterium tuberculosis | |
2-[(5-cyanopyridin-2-yl)(methyl)amino]ethyl 4-methyl-1,2,3-thiadiazole-5-carboxylate | - |
Escherichia coli | |
2-[(5-cyanopyridin-2-yl)(methyl)amino]ethyl 4-methyl-1,2,3-thiadiazole-5-carboxylate | - |
Mycobacterium tuberculosis | |
2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl 2-(4-methoxyphenyl)-3-methyl-4-oxo-1,2,3,3a,4,9b-hexahydro[1]benzopyrano[3,4-b]pyrrole-1-carboxylate | - |
Escherichia coli | |
2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl 2-(4-methoxyphenyl)-3-methyl-4-oxo-1,2,3,3a,4,9b-hexahydro[1]benzopyrano[3,4-b]pyrrole-1-carboxylate | - |
Mycobacterium tuberculosis | |
3-(butylsulfanyl)-6-(5-methylfuran-2-yl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine | - |
Escherichia coli | |
3-(butylsulfanyl)-6-(5-methylfuran-2-yl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine | - |
Mycobacterium tuberculosis | |
4-(1-benzyl-1H-pyrrol-2-yl)-N,N-dibutyl-6-chloro-1,3,5-triazin-2-amine | - |
Escherichia coli | |
4-(1-benzyl-1H-pyrrol-2-yl)-N,N-dibutyl-6-chloro-1,3,5-triazin-2-amine | - |
Mycobacterium tuberculosis | |
4-(azepan-1-yl)-6-(1-benzyl-1H-pyrrol-2-yl)-N,N-dibutyl-1,3,5-triazin-2-amine | - |
Escherichia coli | |
4-(azepan-1-yl)-6-(1-benzyl-1H-pyrrol-2-yl)-N,N-dibutyl-1,3,5-triazin-2-amine | - |
Mycobacterium tuberculosis | |
4-(azepan-1-yl)-N,N-dibutyl-6-(1-cyclohexyl-1H-pyrrol-2-yl)-1,3,5-triazin-2-amine | - |
Escherichia coli | |
4-(azepan-1-yl)-N,N-dibutyl-6-(1-cyclohexyl-1H-pyrrol-2-yl)-1,3,5-triazin-2-amine | - |
Mycobacterium tuberculosis | |
4-(azepan-1-yl)-N,N-dibutyl-6-(1-phenyl-1H-pyrrol-2-yl)-1,3,5-triazin-2-amine | - |
Escherichia coli | |
4-(azepan-1-yl)-N,N-dibutyl-6-(1-phenyl-1H-pyrrol-2-yl)-1,3,5-triazin-2-amine | - |
Mycobacterium tuberculosis | |
4-(azepan-1-yl)-N,N-dibutyl-6-[1-(2-phenylethyl)-1H-pyrrol-2-yl]-1,3,5-triazin-2-amine | pecies-specific inhibitor | Escherichia coli | |
4-(azepan-1-yl)-N,N-dibutyl-6-[1-(2-phenylethyl)-1H-pyrrol-2-yl]-1,3,5-triazin-2-amine | pecies-specific inhibitor | Mycobacterium tuberculosis | |
4-(azepan-1-yl)-N,N-dibutyl-6-[1-(3,5-dimethylphenyl)-1H-pyrrol-2-yl]-1,3,5-triazin-2-amine | - |
Escherichia coli | |
4-(azepan-1-yl)-N,N-dibutyl-6-[1-(3,5-dimethylphenyl)-1H-pyrrol-2-yl]-1,3,5-triazin-2-amine | - |
Mycobacterium tuberculosis | |
4-(azepan-1-yl)-N,N-dibutyl-6-[1-(3-phenylpropyl)-1H-pyrrol-2-yl]-1,3,5-triazin-2-amine | - |
Escherichia coli | |
4-(azepan-1-yl)-N,N-dibutyl-6-[1-(3-phenylpropyl)-1H-pyrrol-2-yl]-1,3,5-triazin-2-amine | - |
Mycobacterium tuberculosis | |
4-(azepan-1-yl)-N,N-dihexyl-6-(1-phenyl-1H-pyrrol-2-yl)-1,3,5-triazin-2-amine | - |
Escherichia coli | |
4-(azepan-1-yl)-N,N-dihexyl-6-(1-phenyl-1H-pyrrol-2-yl)-1,3,5-triazin-2-amine | - |
Mycobacterium tuberculosis | |
4-(azepan-1-yl)-N,N-dimethyl-6-(1-phenyl-1H-pyrrol-2-yl)-1,3,5-triazin-2-amine | - |
Escherichia coli | |
4-(azepan-1-yl)-N,N-dimethyl-6-(1-phenyl-1H-pyrrol-2-yl)-1,3,5-triazin-2-amine | - |
Mycobacterium tuberculosis | |
4-chloro-N,N-dihexyl-6-(1-phenyl-1H-pyrrol-2-yl)-1,3,5-triazin-2-amine | - |
Escherichia coli | |
4-chloro-N,N-dihexyl-6-(1-phenyl-1H-pyrrol-2-yl)-1,3,5-triazin-2-amine | - |
Mycobacterium tuberculosis | |
5-bromo-1,3-dimethylpyrimidine-2,4(1H,3H)-dione | - |
Escherichia coli | |
5-bromo-1,3-dimethylpyrimidine-2,4(1H,3H)-dione | - |
Mycobacterium tuberculosis | |
6-(1-benzyl-1H-pyrrol-2-yl)-N2,N2-dibutyl-N4,N4-dihexyl-1,3,5-triazine-2,4-diamine | - |
Escherichia coli | |
6-(1-benzyl-1H-pyrrol-2-yl)-N2,N2-dibutyl-N4,N4-dihexyl-1,3,5-triazine-2,4-diamine | - |
Mycobacterium tuberculosis | |
6-(1-phenyl-1H-pyrrol-2-yl)-1,3,5-triazine-2,4-diamine | - |
Escherichia coli | |
6-(1-phenyl-1H-pyrrol-2-yl)-1,3,5-triazine-2,4-diamine | - |
Mycobacterium tuberculosis | |
dipropan-2-yl [(E)-(2-benzoylhydrazinylidene)(hydroxyamino)methyl]phosphonate | - |
Escherichia coli | |
dipropan-2-yl [(E)-(2-benzoylhydrazinylidene)(hydroxyamino)methyl]phosphonate | - |
Mycobacterium tuberculosis | |
methyl 2-(4-methoxyphenyl)-3-methyl-4-oxo-3,4-dihydro[1]benzopyrano[3,4-b]pyrrole-1-carboxylate | - |
Escherichia coli | |
methyl 2-(4-methoxyphenyl)-3-methyl-4-oxo-3,4-dihydro[1]benzopyrano[3,4-b]pyrrole-1-carboxylate | - |
Mycobacterium tuberculosis | |
methyl 3-amino-4-(propane-2-sulfonyl)thiophene-2-carboxylate | - |
Escherichia coli | |
methyl 3-amino-4-(propane-2-sulfonyl)thiophene-2-carboxylate | - |
Mycobacterium tuberculosis | |
methyl 3-benzyl-2-(4-methoxyphenyl)-4-oxo-3,4-dihydro[1]benzopyrano[3,4-b]pyrrole-1-carboxylate | - |
Escherichia coli | |
methyl 3-benzyl-2-(4-methoxyphenyl)-4-oxo-3,4-dihydro[1]benzopyrano[3,4-b]pyrrole-1-carboxylate | - |
Mycobacterium tuberculosis | |
additional information | discovery and synthesis of analogues of lead compound allosteric inhibitor (2,4-bis(aziridin-1-yl)-6-(1-phenylpyrrol-2-yl)-S-triazine) as inhibitors of bacterial PPiases | Escherichia coli | |
additional information | discovery and synthesis of analogues of lead compound allosteric inhibitor (2,4-bis(aziridin-1-yl)-6-(1-phenylpyrrol-2-yl)-S-triazine) as inhibitors of bacterial PPiases | Mycobacterium tuberculosis | |
N'-(2,4,5-trichlorobenzene-1-sulfonyl)pyridine-3-carbohydrazide | - |
Escherichia coli | |
N'-(2,4,5-trichlorobenzene-1-sulfonyl)pyridine-3-carbohydrazide | - |
Mycobacterium tuberculosis | |
N'-(2,6-dichlorophenyl)-5-nitrofuran-2-carbohydrazide | - |
Escherichia coli | |
N'-(2,6-dichlorophenyl)-5-nitrofuran-2-carbohydrazide | - |
Mycobacterium tuberculosis | |
N,N-dibutyl-4-chloro-6-(1-cyclohexyl-1H-pyrrol-2-yl)-1,3,5-triazin-2-amine | - |
Escherichia coli | |
N,N-dibutyl-4-chloro-6-(1-cyclohexyl-1H-pyrrol-2-yl)-1,3,5-triazin-2-amine | - |
Mycobacterium tuberculosis | |
N,N-dibutyl-4-chloro-6-(1-phenyl-1H-pyrrol-2-yl)-1,3,5-triazin-2-amine | - |
Escherichia coli | |
N,N-dibutyl-4-chloro-6-(1-phenyl-1H-pyrrol-2-yl)-1,3,5-triazin-2-amine | - |
Mycobacterium tuberculosis | |
N,N-dibutyl-4-chloro-6-[1-(2-phenylethyl)-1H-pyrrol-2-yl]-1,3,5-triazin-2-amine | - |
Escherichia coli | |
N,N-dibutyl-4-chloro-6-[1-(2-phenylethyl)-1H-pyrrol-2-yl]-1,3,5-triazin-2-amine | - |
Mycobacterium tuberculosis | |
N,N-dibutyl-4-chloro-6-[1-(3,5-dimethylphenyl)-1H-pyrrol-2-yl]-1,3,5-triazin-2-amine | - |
Escherichia coli | |
N,N-dibutyl-4-chloro-6-[1-(3,5-dimethylphenyl)-1H-pyrrol-2-yl]-1,3,5-triazin-2-amine | - |
Mycobacterium tuberculosis | |
N,N-dibutyl-4-chloro-6-[1-(3-phenylpropyl)-1H-pyrrol-2-yl]-1,3,5-triazin-2-amine | - |
Escherichia coli | |
N,N-dibutyl-4-chloro-6-[1-(3-phenylpropyl)-1H-pyrrol-2-yl]-1,3,5-triazin-2-amine | - |
Mycobacterium tuberculosis | |
N-(2-[[(4-chlorophenyl)methyl]sulfanyl]ethyl)-3-methylbut-2-enamide | - |
Escherichia coli | |
N-(2-[[(4-chlorophenyl)methyl]sulfanyl]ethyl)-3-methylbut-2-enamide | - |
Mycobacterium tuberculosis | |
N-(3-chlorophenyl)-N'-(5-[[(4-chlorophenyl)sulfanyl]methyl]furan-2-yl)urea | - |
Escherichia coli | |
N-(3-chlorophenyl)-N'-(5-[[(4-chlorophenyl)sulfanyl]methyl]furan-2-yl)urea | - |
Mycobacterium tuberculosis | |
N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]acetamide | - |
Escherichia coli | |
N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]acetamide | - |
Mycobacterium tuberculosis | |
N2,N2,N4,N4-tetramethyl-6-(1-phenyl-1H-pyrrol-2-yl)-1,3,5-triazine-2,4-diamine | - |
Escherichia coli | |
N2,N2,N4,N4-tetramethyl-6-(1-phenyl-1H-pyrrol-2-yl)-1,3,5-triazine-2,4-diamine | - |
Mycobacterium tuberculosis | |
N2,N4-dimethyl-6-(1-phenyl-1H-pyrrol-2-yl)-1,3,5-triazine-2,4-diamine | - |
Escherichia coli | |
N2,N4-dimethyl-6-(1-phenyl-1H-pyrrol-2-yl)-1,3,5-triazine-2,4-diamine | - |
Mycobacterium tuberculosis | |
[1,1'-biphenyl]-2,2'-dicarbonitrile | - |
Escherichia coli | |
[1,1'-biphenyl]-2,2'-dicarbonitrile | - |
Mycobacterium tuberculosis |
KM Value [mM] | KM Value Maximum [mM] | Substrate | Comment | Organism | Structure |
---|---|---|---|---|---|
additional information | - |
additional information | Michaelis-Menten kinetics | Escherichia coli | |
additional information | - |
additional information | Michaelis-Menten kinetics | Mycobacterium tuberculosis |
Metals/Ions | Comment | Organism | Structure |
---|---|---|---|
Mg2+ | required | Escherichia coli | |
Mg2+ | required | Mycobacterium tuberculosis |
Natural Substrates | Organism | Comment (Nat. Sub.) | Natural Products | Comment (Nat. Pro.) | Rev. | Reac. |
---|---|---|---|---|---|---|
diphosphate + H2O | Escherichia coli | - |
2 phosphate | - |
? | |
diphosphate + H2O | Mycobacterium tuberculosis | - |
2 phosphate | - |
? |
Organism | UniProt | Comment | Textmining |
---|---|---|---|
Escherichia coli | P0A7A9 | - |
- |
Mycobacterium tuberculosis | Q3LIE5 | - |
- |
Purification (Comment) | Organism |
---|---|
recombinant His10-tagged enzyme from Escherichia coli strain BL21(DE3) by nickel affinity chromatography, gel filtration, tag cleavage, and again gel filtration | Escherichia coli |
recombinant His10-tagged enzyme from Escherichia coli strain BL21(DE3) by nickel affinity chromatography, gel filtration, tag cleavage, and again gel filtration | Mycobacterium tuberculosis |
Substrates | Comment Substrates | Organism | Products | Comment (Products) | Rev. | Reac. |
---|---|---|---|---|---|---|
diphosphate + H2O | - |
Escherichia coli | 2 phosphate | - |
? | |
diphosphate + H2O | - |
Mycobacterium tuberculosis | 2 phosphate | - |
? |
Synonyms | Comment | Organism |
---|---|---|
EcPPiase | - |
Escherichia coli |
inorganic pyrophosphatase | - |
Escherichia coli |
inorganic pyrophosphatase | - |
Mycobacterium tuberculosis |
MtPPiase | - |
Mycobacterium tuberculosis |
PPias | - |
Escherichia coli |
PPias | - |
Mycobacterium tuberculosis |
Temperature Optimum [°C] | Temperature Optimum Maximum [°C] | Comment | Organism |
---|---|---|---|
37 | - |
assay at | Escherichia coli |
37 | - |
assay at | Mycobacterium tuberculosis |
pH Optimum Minimum | pH Optimum Maximum | Comment | Organism |
---|---|---|---|
7.5 | - |
assay at | Escherichia coli |
7.5 | - |
assay at | Mycobacterium tuberculosis |
Ki Value [mM] | Ki Value maximum [mM] | Inhibitor | Comment | Organism | Structure |
---|---|---|---|---|---|
0.011 | - |
4-(azepan-1-yl)-N,N-dibutyl-6-[1-(2-phenylethyl)-1H-pyrrol-2-yl]-1,3,5-triazin-2-amine | recombinant enzyme, pH 7.5, 37°C | Escherichia coli | |
0.011 | - |
4-(azepan-1-yl)-N,N-dibutyl-6-[1-(2-phenylethyl)-1H-pyrrol-2-yl]-1,3,5-triazin-2-amine | recombinant enzyme, pH 7.5, 37°C | Mycobacterium tuberculosis |