Application | Comment | Organism |
---|---|---|
drug development | ZINC01807204 might be useful as a lead molecule for further optimization and development of more potent non beta-lactam inhibitors against KPC-2 | Klebsiella pneumoniae |
Cloned (Comment) | Organism |
---|---|
gene blaKPC-2, recombinant expression of His-tagged enzyme in Escherichia coli strain BL21(DE3) | Klebsiella pneumoniae |
Inhibitors | Comment | Organism | Structure |
---|---|---|---|
clavulanic acid | - |
Klebsiella pneumoniae | |
additional information | poor inhibitory potencies of classic beta-lactamase inhibitors clavulanic acid, tazobactam, and sulbactam, which rather act as substrate with the enzyme. Non beta-lactam inhibitors by structure-based virtual screening of ZINC database. MIC values for cytotoxic effects on Escherichia coli and HeLa cells, overview | Klebsiella pneumoniae | |
Sulbactam | - |
Klebsiella pneumoniae | |
tazobactam | - |
Klebsiella pneumoniae | |
ZINC01807204 | ZINC01807204 might be useful as a lead molecule for further optimization and development of more potent non beta-lactam inhibitors against KPC-2 | Klebsiella pneumoniae | |
ZINC02318494 | - |
Klebsiella pneumoniae |
Organism | UniProt | Comment | Textmining |
---|---|---|---|
Klebsiella pneumoniae | G3GCC6 | - |
- |
Klebsiella pneumoniae NP6 | G3GCC6 | - |
- |
Purification (Comment) | Organism |
---|---|
recombinant His-tagged enzyme from Escherichia coli strain BL21(DE3) by nickel affinity chromatography and dialysis | Klebsiella pneumoniae |
Substrates | Comment Substrates | Organism | Products | Comment (Products) | Rev. | Reac. |
---|---|---|---|---|---|---|
clavulanic acid + H2O | - |
Klebsiella pneumoniae | (2R,4R,5Z)-2-(carboxymethyl)-5-(2-hydroxyethylidene)-1,3-oxazolidine-4-carboxylic acid | - |
? | |
clavulanic acid + H2O | - |
Klebsiella pneumoniae NP6 | (2R,4R,5Z)-2-(carboxymethyl)-5-(2-hydroxyethylidene)-1,3-oxazolidine-4-carboxylic acid | - |
? | |
ertapenem + H2O | - |
Klebsiella pneumoniae | (4R,5S)-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-([(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl)-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid | - |
? | |
ertapenem + H2O | - |
Klebsiella pneumoniae NP6 | (4R,5S)-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-([(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl)-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid | - |
? | |
imipenem + H2O | - |
Klebsiella pneumoniae | (5R)-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-([2-[(iminomethyl)amino]ethyl]sulfanyl)-4,5-dihydro-1H-pyrrole-2-carboxylic acid | - |
? | |
imipenem + H2O | - |
Klebsiella pneumoniae NP6 | (5R)-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-([2-[(iminomethyl)amino]ethyl]sulfanyl)-4,5-dihydro-1H-pyrrole-2-carboxylic acid | - |
? | |
meropenem + H2O | - |
Klebsiella pneumoniae | (4R,5S)-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-[[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid | - |
? | |
meropenem + H2O | - |
Klebsiella pneumoniae NP6 | (4R,5S)-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-[[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid | - |
? | |
sulbactam + H2O | - |
Klebsiella pneumoniae | (2R,4S)-2-(carboxymethyl)-5,5-dimethyl-1,1-dioxo-1lambda~6~,3-thiazolidine-4-carboxylic acid | - |
? | |
sulbactam + H2O | - |
Klebsiella pneumoniae NP6 | (2R,4S)-2-(carboxymethyl)-5,5-dimethyl-1,1-dioxo-1lambda~6~,3-thiazolidine-4-carboxylic acid | - |
? | |
tazobactam + H2O | - |
Klebsiella pneumoniae | (2R,4S,5S)-2-(carboxymethyl)-5-methyl-1,1-dioxo-5-[(1H-1,2,3-triazol-1-yl)methyl]-1lambda~6~,3-thiazolidine-4-carboxylic acid | - |
? |
Synonyms | Comment | Organism |
---|---|---|
carbapenemase | - |
Klebsiella pneumoniae |
KPC-2 | - |
Klebsiella pneumoniae |
Temperature Optimum [°C] | Temperature Optimum Maximum [°C] | Comment | Organism |
---|---|---|---|
30 | - |
assay at | Klebsiella pneumoniae |
pH Optimum Minimum | pH Optimum Maximum | Comment | Organism |
---|---|---|---|
7 | - |
assay at | Klebsiella pneumoniae |
Ki Value [mM] | Ki Value maximum [mM] | Inhibitor | Comment | Organism | Structure |
---|---|---|---|---|---|
0.022 | - |
tazobactam | pH 7.0, 30°C | Klebsiella pneumoniae | |
0.023 | - |
Sulbactam | pH 7.0, 30°C | Klebsiella pneumoniae | |
0.03 | - |
clavulanic acid | pH 7.0, 30°C | Klebsiella pneumoniae | |
0.0438 | - |
ZINC01807204 | pH 7.0, 30°C | Klebsiella pneumoniae |
IC50 Value | IC50 Value Maximum | Comment | Organism | Inhibitor | Structure |
---|---|---|---|---|---|
0.099 | - |
pH 7.0, 30°C | Klebsiella pneumoniae | tazobactam | |
0.106 | - |
pH 7.0, 30°C | Klebsiella pneumoniae | Sulbactam | |
0.137 | - |
pH 7.0, 30°C | Klebsiella pneumoniae | clavulanic acid | |
0.2 | - |
pH 7.0, 30°C | Klebsiella pneumoniae | ZINC01807204 |