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Literature summary for 6.1.1.3 extracted from

  • Li, M.; Wen, F.; Zhao, S.; Wang, P.; Li, S.; Zhang, Y.; Zheng, N.; Wang, J.
    Exploring the molecular basis for binding of inhibitors by threonyl-tRNA synthetase from Brucella abortus A virtual screening study (2016), Int. J. Mol. Sci., 17, E1078 .
    View publication on PubMedView publication on EuropePMC
Search for more literature for 6.1.1.3

Application

Application Comment Organism
drug development targeting threonyl-tRNA synthetase (ThrRS) of Brucella abortus is a promising approach to developing small-molecule drugs against bovine brucellosis Brucella abortus

Inhibitors

Inhibitors Comment Organism Structure
borrelidin predicted binding mode of borrelidin, BaThrRS enzyme homology structure model docking of the ligand, overview Brucella abortus
additional information the BaThrRS-binding site structure for inhibitors is analyzed. Virtual database screening for inhibitors of the enzyme using docking studies, free energy of binding between BaThrRS and inhibitors, overview Brucella abortus
ZINC27215482 docking analysis, overview. The best inhibitor, which can be used to develop novel drugs against bovine brucellosis Brucella abortus
ZINC35270978
-
 Brucella abortus
ZINC35458951
-
 Brucella abortus
ZINC67910544
-
 Brucella abortus
ZINC72320615
-
 Brucella abortus
ZINC72320626
-
 Brucella abortus

Metals/Ions

Metals/Ions Comment Organism Structure
Mg2+ required Brucella abortus

Natural Substrates/ Products (Substrates)

Natural Substrates Organism Comment (Nat. Sub.) Natural Products Comment (Nat. Pro.) Rev. Reac.
ATP + L-threonine + tRNAThr Brucella abortus
-
 AMP + diphosphate + L-threonyl-tRNAThr
-
 ?

Organism

Organism UniProt Comment Textmining
Brucella abortus
-
-
-

Substrates and Products (Substrate)

Substrates Comment Substrates Organism Products Comment (Products) Rev. Reac.
ATP + L-threonine + tRNAThr
-
 Brucella abortus AMP + diphosphate + L-threonyl-tRNAThr
-
 ?

Subunits

Subunits Comment Organism
? x * 74472, sequence calculation Brucella abortus

Synonyms

Synonyms Comment Organism
BaThrRS
-
 Brucella abortus
Threonyl-tRNA synthetase
-
 Brucella abortus
ThrRS
-
 Brucella abortus
ThrS
-
 Brucella abortus

Cofactor

Cofactor Comment Organism Structure
ATP identification of the ATP-binding regions of BaThrRS, docking of ATP to the protein, and modeling of the binding structure, predicted binding mode of ATP, overview Brucella abortus

General Information

General Information Comment Organism
evolution sequence comparison of threonyl-tRNA synthetases from Brucella abortus (BaThrRS) and Escherichia coli (EThrRS), which reveals 51% sequence identity Brucella abortus
additional information BaThrRS enzyme structure homology modeling based on the EThrRS structure from Escherichia coli, PDB ID 1QF6, optimization using molecular dynamics simulations, overview. The substrate-binding region in BaThrRS consists of Arg372, Glu374, Phe388, Gln493, Ser531, and Arg534, which correspond to residues Arg363, Glu365, Phe379, Gln479, Ser517, and Arg520 in EThrRS Brucella abortus