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Literature summary for 6.1.1.4 extracted from

  • Ding, D.; Meng, Q.; Gao, G.; Zhao, Y.; Wang, Q.; Nare, B.; Jacobs, R.; Rock, F.; Alley, M.R.; Plattner, J.J.; Chen, G.; Li, D.; Zhou, H.
    Design, synthesis, and structure-activity relationship of Trypanosoma brucei leucyl-tRNA synthetase inhibitors as antitrypanosomal agents (2011), J. Med. Chem., 54, 1276-1287.
    View publication on PubMed

Application

Application Comment Organism
drug development LeuRS is a potential target for antiparasitic drug development Trypanosoma brucei

Cloned(Commentary)

Cloned (Comment) Organism
LeuRS expression in Escherichia coli strain BL21(DE3)-RIPL Trypanosoma brucei

Inhibitors

Inhibitors Comment Organism Structure
(2E)-3-(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)-1-phenylprop-2-en-1-one
-
Trypanosoma brucei
(2E)-3-(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-7-yl)-1-phenylprop-2-en-1-one
-
Trypanosoma brucei
(E)-[3-(1,3-dihydro-1-hydroxy-2,1-benzoxaborol-7-yl)]acrylic acid ethyl ester
-
Trypanosoma brucei
1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl cyclohexylcarbamate
-
Trypanosoma brucei
1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl phenylcarbamate
-
Trypanosoma brucei
1-hydroxy-1,3-dihydro-2,1-benzoxaborole-7-carbaldehyde
-
Trypanosoma brucei
1-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]-4-methylpentan-2-one
-
Trypanosoma brucei
1-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]butan-2-one
-
Trypanosoma brucei
1-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]pentan-2-one
-
Trypanosoma brucei
2,1-benzoxaborol-1(3H)-ol
-
Trypanosoma brucei
2,1-benzoxaborole-1,6(3H)-diol
-
Trypanosoma brucei
2-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]pentan-3-one
-
Trypanosoma brucei
2-[3-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]propyl]-1H-isoindole-1,3(2H)-dione
-
Trypanosoma brucei
3-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]-3-methylbutan-2-one
-
Trypanosoma brucei
3-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]-4-methylpentan-2-one
-
Trypanosoma brucei
3-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]butan-2-one
-
Trypanosoma brucei
3-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]heptan-4-one
-
Trypanosoma brucei
3-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]hexan-2-one
-
Trypanosoma brucei
3-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]pentan-2-one
-
Trypanosoma brucei
6-(2,2-dimethoxyethoxy)-2,1-benzoxaborol-1(3H)-ol
-
Trypanosoma brucei
6-(2-methoxyethoxy)-2,1-benzoxaborol-1(3H)-ol
-
Trypanosoma brucei
6-(3-hydroxypropyl)-2,1-benzoxaborol-1(3H)-ol
-
Trypanosoma brucei
6-(benzyloxy)-2,1-benzoxaborol-1(3H)-ol
-
Trypanosoma brucei
6-(cyclohexylmethoxy)-2,1-benzoxaborol-1(3H)-ol
-
Trypanosoma brucei
6-(propan-2-yloxy)-2,1-benzoxaborol-1(3H)-ol
-
Trypanosoma brucei
6-(pyridin-2-ylmethoxy)-2,1-benzoxaborol-1(3H)-ol
-
Trypanosoma brucei
6-(quinolin-2-yloxy)-2,1-benzoxaborol-1(3H)-ol
-
Trypanosoma brucei
6-butoxy-2,1-benzoxaborol-1(3H)-ol
-
Trypanosoma brucei
6-ethoxy-2,1-benzoxaborol-1(3H)-ol
-
Trypanosoma brucei
6-propoxy-2,1-benzoxaborol-1(3H)-ol
-
Trypanosoma brucei
6-[(2-fluorobenzyl)oxy]-2,1-benzoxaborol-1(3H)-ol
-
Trypanosoma brucei
6-[(3-hydroxypentan-2-yl)oxy]-2,1-benzoxaborol-1(3H)-ol
-
Trypanosoma brucei
7-(3-hydroxypropyl)-2,1-benzoxaborol-1(3H)-ol
-
Trypanosoma brucei
ethyl (2E)-3-(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)prop-2-enoate
-
Trypanosoma brucei
ethyl 2-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanoate
-
Trypanosoma brucei
ethyl 2-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]butanoate
-
Trypanosoma brucei
ethyl 2-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]propanoate
-
Trypanosoma brucei
ethyl 3-(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)propanoate
-
Trypanosoma brucei
ethyl 3-(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-7-yl)propanoate
-
Trypanosoma brucei
ethyl [(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy](phenyl)acetate
-
Trypanosoma brucei
ethyl [(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]acetate
-
Trypanosoma brucei
methyl [(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]acetate
-
Trypanosoma brucei
additional information enzyme drug inhibitor design and development based on the benzoxaborole structure, inhibitory potencies and effectiveness a anti-trypanosomal drugs, ligand, i.e. benzoxaborole-AMP, docking in the LeuRS homology model, overview Trypanosoma brucei
N-ethyl-2-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]acetamide
-
Trypanosoma brucei
N-tert-butyl-2-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]acetamide
-
Trypanosoma brucei
tert-butyl [(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]acetate
-
Trypanosoma brucei
tert-butyl [2-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]ethyl]carbamate
-
Trypanosoma brucei
[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]acetaldehyde
-
Trypanosoma brucei
[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]acetic acid
-
Trypanosoma brucei

Metals/Ions

Metals/Ions Comment Organism Structure
Mg2+
-
Trypanosoma brucei

Natural Substrates/ Products (Substrates)

Natural Substrates Organism Comment (Nat. Sub.) Natural Products Comment (Nat. Pro.) Rev. Reac.
ATP + L-leucine + tRNALeu Trypanosoma brucei
-
AMP + diphosphate + L-leucyl-tRNALeu
-
?

Organism

Organism UniProt Comment Textmining
Trypanosoma brucei
-
-
-

Substrates and Products (Substrate)

Substrates Comment Substrates Organism Products Comment (Products) Rev. Reac.
ATP + L-leucine + tRNALeu
-
Trypanosoma brucei AMP + diphosphate + L-leucyl-tRNALeu
-
?

Subunits

Subunits Comment Organism
More homology modelling of Trypanosoma brucei LeuRS editing domain CP1 using Candida albicans LeuRS CP1 domain as the template, PDB ID 2WFG Trypanosoma brucei

Synonyms

Synonyms Comment Organism
Leucyl-tRNA synthetase
-
Trypanosoma brucei
LeuRS
-
Trypanosoma brucei

Temperature Optimum [°C]

Temperature Optimum [°C] Temperature Optimum Maximum [°C] Comment Organism
37
-
assay at Trypanosoma brucei

pH Optimum

pH Optimum Minimum pH Optimum Maximum Comment Organism
7.8
-
assay at Trypanosoma brucei

Cofactor

Cofactor Comment Organism Structure
ATP
-
Trypanosoma brucei

IC50 Value

IC50 Value IC50 Value Maximum Comment Organism Inhibitor Structure
0.0016
-
pH 7.8, 37°C Trypanosoma brucei ethyl 2-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]butanoate
0.0021
-
pH 7.8, 37°C Trypanosoma brucei ethyl 2-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanoate
0.0025
-
pH 7.8, 37°C Trypanosoma brucei 2-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]pentan-3-one
0.0028
-
pH 7.8, 37°C Trypanosoma brucei ethyl 2-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]propanoate
0.0029
-
pH 7.8, 37°C Trypanosoma brucei 3-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]heptan-4-one
0.0035
-
pH 7.8, 37°C Trypanosoma brucei ethyl [(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]acetate
0.0035
-
pH 7.8, 37°C Trypanosoma brucei 3-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]pentan-2-one
0.0036
-
pH 7.8, 37°C Trypanosoma brucei methyl [(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]acetate
0.0038
-
pH 7.8, 37°C Trypanosoma brucei 3-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]butan-2-one
0.0045
-
pH 7.8, 37°C Trypanosoma brucei 3-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]-4-methylpentan-2-one
0.005
-
pH 7.8, 37°C Trypanosoma brucei 3-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]-3-methylbutan-2-one
0.0074
-
pH 7.8, 37°C Trypanosoma brucei tert-butyl [(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]acetate
0.013
-
pH 7.8, 37°C Trypanosoma brucei 6-ethoxy-2,1-benzoxaborol-1(3H)-ol
0.0158
-
pH 7.8, 37°C Trypanosoma brucei 6-(propan-2-yloxy)-2,1-benzoxaborol-1(3H)-ol
0.0167
-
pH 7.8, 37°C Trypanosoma brucei ethyl 3-(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)propanoate
0.0221
-
pH 7.8, 37°C Trypanosoma brucei 2,1-benzoxaborol-1(3H)-ol
0.0256
-
pH 7.8, 37°C Trypanosoma brucei 6-[(2-fluorobenzyl)oxy]-2,1-benzoxaborol-1(3H)-ol
0.0272
-
pH 7.8, 37°C Trypanosoma brucei 1-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]butan-2-one
0.0306
-
pH 7.8, 37°C Trypanosoma brucei 6-(benzyloxy)-2,1-benzoxaborol-1(3H)-ol
0.0308
-
pH 7.8, 37°C Trypanosoma brucei 1-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]pentan-2-one
0.0309
-
pH 7.8, 37°C Trypanosoma brucei 2,1-benzoxaborole-1,6(3H)-diol
0.0309
-
pH 7.8, 37°C Trypanosoma brucei 6-propoxy-2,1-benzoxaborol-1(3H)-ol
0.0314
-
pH 7.8, 37°C Trypanosoma brucei 3-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]hexan-2-one
0.0323
-
pH 7.8, 37°C Trypanosoma brucei 1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl cyclohexylcarbamate
0.0417
-
pH 7.8, 37°C Trypanosoma brucei ethyl [(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy](phenyl)acetate
0.0431
-
pH 7.8, 37°C Trypanosoma brucei 1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl phenylcarbamate
0.0543
-
pH 7.8, 37°C Trypanosoma brucei 6-butoxy-2,1-benzoxaborol-1(3H)-ol
0.063
-
pH 7.8, 37°C Trypanosoma brucei 6-(quinolin-2-yloxy)-2,1-benzoxaborol-1(3H)-ol
0.0676
-
pH 7.8, 37°C Trypanosoma brucei 1-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]-4-methylpentan-2-one
0.0713
-
pH 7.8, 37°C Trypanosoma brucei 6-(2,2-dimethoxyethoxy)-2,1-benzoxaborol-1(3H)-ol
0.0777
-
pH 7.8, 37°C Trypanosoma brucei N-ethyl-2-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]acetamide
0.1
-
above, I114pH 7.8, 37°C Trypanosoma brucei N-tert-butyl-2-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]acetamide
0.1
-
above, pH 7.8, 37°C Trypanosoma brucei 6-(pyridin-2-ylmethoxy)-2,1-benzoxaborol-1(3H)-ol
0.1
-
above, pH 7.8, 37°C Trypanosoma brucei 2-[3-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]propyl]-1H-isoindole-1,3(2H)-dione
0.1
-
above, pH 7.8, 37°C Trypanosoma brucei 6-(cyclohexylmethoxy)-2,1-benzoxaborol-1(3H)-ol
0.1
-
above, pH 7.8, 37°C Trypanosoma brucei [(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]acetic acid
0.1
-
above, pH 7.8, 37°C Trypanosoma brucei [(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]acetaldehyde
0.1
-
above, pH 7.8, 37°C Trypanosoma brucei tert-butyl [2-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)oxy]ethyl]carbamate
0.1
-
above, pH 7.8, 37°C Trypanosoma brucei 6-(2-methoxyethoxy)-2,1-benzoxaborol-1(3H)-ol
0.1
-
above, pH 7.8, 37°C Trypanosoma brucei 6-[(3-hydroxypentan-2-yl)oxy]-2,1-benzoxaborol-1(3H)-ol
0.209
-
pH 7.8, 37°C Trypanosoma brucei (2E)-3-(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)-1-phenylprop-2-en-1-one
0.412
-
pH 7.8, 37°C Trypanosoma brucei (2E)-3-(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-7-yl)-1-phenylprop-2-en-1-one
0.541
-
pH 7.8, 37°C Trypanosoma brucei 7-(3-hydroxypropyl)-2,1-benzoxaborol-1(3H)-ol
0.578
-
pH 7.8, 37°C Trypanosoma brucei ethyl (2E)-3-(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)prop-2-enoate
0.688
-
pH 7.8, 37°C Trypanosoma brucei 6-(3-hydroxypropyl)-2,1-benzoxaborol-1(3H)-ol
1
-
above, pH 7.8, 37°C Trypanosoma brucei (E)-[3-(1,3-dihydro-1-hydroxy-2,1-benzoxaborol-7-yl)]acrylic acid ethyl ester
1
-
above, pH 7.8, 37°C Trypanosoma brucei ethyl 3-(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-7-yl)propanoate