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Literature summary for 6.1.1.22 extracted from

  • Sukuru, S.C.; Crepin, T.; Milev, Y.; Marsh, L.C.; Hill, J.B.; Anderson, R.J.; Morris, J.C.; Rohatgi, A.; O'Mahony, G.; Groetli, M.; Danel, F.; Page, M.G.; Haertlein, M.; Cusack, S.; Kron, M.A.; Kuhn, L.A.
    Discovering new classes of Brugia malayi asparaginyl-tRNA synthetase inhibitors and relating specificity to conformational change (2006), J. Comput. Aided Mol. Des., 20, 159-178.
    View publication on PubMed

Application

Application Comment Organism
drug development Brugia malayi asparaginyl-tRNA synthetase, a target for anti-parasitic drug design Brugia malayi

Crystallization (Commentary)

Crystallization (Comment) Organism
purified dimeric enzyme with bound Mg2+ and a non-hydrolyzable analogue of asparaginyl adenylate, ASNAMS, X-ray diffraction structure determination and analysis at 1.9 A resolution, modeling Brugia malayi

Inhibitors

Inhibitors Comment Organism Structure
asparaginyl sulfamoyl adenylate i.e. ASNAMS, a non-hydrolyzable analogue of asparaginyl adenylate Brugia malayi
asparaginyl sulfamoyl adenylate i.e. ASNAMS, a non-hydrolyzable analogue of asparaginyl adenylate Homo sapiens
cycloadenosine
-
Brugia malayi
L-aspartate-beta-hydroxamate adenylate i.e. LBHAMP Brugia malayi
LCM01 long side-chain derivative of variolin B Brugia malayi
LCM01 long side-chain derivative of variolin B Homo sapiens
LCM02 long side-chain derivative of variolin B Brugia malayi
LCM02 long side-chain derivative of variolin B Homo sapiens
additional information no inhibition by NSC35467 at 0.2 mM Homo sapiens
NSC114691 i.e. 8-chloro-3-(hydroxy(oxido)amino)-6-phenanthridinol Brugia malayi
NSC114691 i.e. 8-chloro-3-(hydroxy(oxido)amino)-6-phenanthridinol Homo sapiens
NSC12156 i.e. N1,N3-bis(4-amino-2-methyl-6-quinolinyl)-2,2-dimethylmalonamide, 47% inhibition at 0.2 mM, docking mode and binding structure, overview Brugia malayi
NSC12156 i.e. N1,N3-bis(4-amino-2-methyl-6-quinolinyl)-2,2-dimethylmalonamide, 54% inhibition at 0.2 mM, docking mode and binding structure, overview Homo sapiens
NSC35467 i.e. 2-(3-methyl-1 lambda5-pyridin-1-yl)-1-(2-phenanthryl)ethanone, 53% inhibition at 0.2 mM Brugia malayi
NSC363624 i.e. 4-(3-(4-amino-6-isopropenyl-1,3,5-triazin-2-yl)phenyl)-6-isopropenyl-1,3,5-triazin-2-ylamine, 50% inhibition at 0.025 mM Brugia malayi
NSC363624 i.e. 4-(3-(4-amino-6-isopropenyl-1,3,5-triazin-2-yl)phenyl)-6-isopropenyl-1,3,5-triazin-2-ylamine, 80% inhibition at 0.025 mM Homo sapiens
rishirilide B CSD code CUQZUJ, isolated from Streptomyces rishiriensis, has antithrombotic activity through selective alpha2-macroglobulin inhibition, leading to the activation of plasmin Brugia malayi
rishirilide B
-
Homo sapiens
S-methyl-deoxyvariolin B i.e. SMEVAR Brugia malayi
variolin B
-
Brugia malayi

Metals/Ions

Metals/Ions Comment Organism Structure
Mg2+
-
Homo sapiens
Mg2+ binding structure Brugia malayi

Organism

Organism UniProt Comment Textmining
Brugia malayi
-
-
-
Homo sapiens
-
-
-

Substrates and Products (Substrate)

Substrates Comment Substrates Organism Products Comment (Products) Rev. Reac.
ATP + L-asparagine + tRNAAsn with the aminoacylation step E + AA + ATP = E(AA-AMP) + diphosphate, and the amidation step E(AA-AMP) + tRNA = E+AA-tRNA + AMP Brugia malayi AMP + diphosphate + L-asparaginyl-tRNAAsn
-
r
ATP + L-asparagine + tRNAAsn with the aminoacylation step E + AA + ATP = E(AA-AMP) + diphosphate, and the amidation step E(AA-AMP) + tRNA = E+AA-tRNA + AMP Homo sapiens AMP + diphosphate + L-asparaginyl-tRNAAsn
-
r
additional information active site and ligand binding structure and mechanism, overview Brugia malayi ?
-
?
additional information active site and ligand binding structure and mechanism, overview Homo sapiens ?
-
?

Subunits

Subunits Comment Organism
dimer structure analysis using crystal structure Homo sapiens
dimer structure analysis using crystal structure, modeling the conformational flexibility of Brugia AsnRS, overview Brugia malayi

Synonyms

Synonyms Comment Organism
AsnRS
-
Brugia malayi
AsnRS
-
Homo sapiens
Asparaginyl-tRNA synthetase
-
Brugia malayi
Asparaginyl-tRNA synthetase
-
Homo sapiens

Cofactor

Cofactor Comment Organism Structure
ATP
-
Brugia malayi
ATP
-
Homo sapiens

IC50 Value

IC50 Value IC50 Value Maximum Comment Organism Inhibitor Structure
0.0017
-
-
Homo sapiens asparaginyl sulfamoyl adenylate
0.004
-
-
Brugia malayi L-aspartate-beta-hydroxamate adenylate
0.0045
-
-
Brugia malayi asparaginyl sulfamoyl adenylate
0.025
-
-
Brugia malayi NSC363624
0.05
-
-
Homo sapiens NSC114691
0.065
-
-
Brugia malayi NSC114691
0.123
-
-
Brugia malayi LCM02
0.173
-
-
Brugia malayi LCM01
0.24
-
-
Brugia malayi rishirilide B
0.4
-
-
Homo sapiens human angiotensinogen
0.5
-
above Homo sapiens LCM01
1
-
above Homo sapiens LCM02