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Target
Aspartate--tRNA ligase
Ligand
BDBM50339907
Substrate
n/a
Meas. Tech.
ChEMBL_1762363 (CHEMBL4197610)
Ki
0.052000±n/a nM
Citation
 Zhang, B; De Graef, S; Nautiyal, M; Pang, L; Gadakh, B; Froeyen, M; Van Mellaert, L; Strelkov, SV; Weeks, SD; Van Aerschot, A Family-wide analysis of aminoacyl-sulfamoyl-3-deazaadenosine analogues as inhibitors of aminoacyl-tRNA synthetases. Eur J Med Chem 148:384-396 (2018) [PubMed]  Article 
Target
Name:
Aspartate--tRNA ligase
Synonyms:
Aspartate--tRNA ligase | Aspartyl-tRNA synthetase | SYD_ECOLI | aspS | tRNA synthetase (AspRS) | tls
Type:
Enzyme
Mol. Mass.:
65905.14
Organism:
Escherichia coli
Description:
E. coli AspRS carrying a C-terminal poly-histidine tag was overproduced in E. coli.
Residue:
590
Sequence:
MRTEYCGQLRLSHVGQQVTLCGWVNRRRDLGSLIFIDMRDREGIVQVFFDPDRADALKLASELRNEFCIQVTGTVRARDEKNINRDMATGEIEVLASSLTIINRADVLPLDSNHVNTEEARLKYRYLDLRRPEMAQRLKTRAKITSLVRRFMDDHGFLDIETPMLTKATPEGARDYLVPSRVHKGKFYALPQSPQLFKQLLMMSGFDRYYQIVKCFRDEDLRADRQPEFTQIDVETSFMTAPQVREVMEALVRHLWLEVKGVDLGDFPVMTFAEAERRYGSDKPDLRNPMELTDVADLLKSVEFAVFAGPANDPKGRVAALRVPGGASLTRKQIDEYGNFVKIYGAKGLAYIKVNERAKGLEGINSPVAKFLNAEIIEDILDRTAAQDGDMIFFGADNKKIVADAMGALRLKVGKDLGLTDESKWAPLWVIDFPMFEDDGEGGLTAMHHPFTSPKDMTAAELKAAPENAVANAYDMVINGYEVGGGSVRIHNGDMQQTVFGILGINEEEQREKFGFLLDALKYGTPPHAGLAFGLDRLTMLLTGTDNIRDVIAFPKTTAAACLMTEAPSFANPTALAELSIQVVKKAENN
  
Inhibitor
Name:
BDBM50339907
Synonyms:
((S)-2-amino-3-carboxypropanoyl)(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxysulfonyl)amide | (S)-3-amino-4-(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxysulfonylamino)-4-oxobutanoic acid | 5'-O-(L-alpha-aspartylsulfamoyl)adenosine | AspSA | CHEMBL1163057
Type:
Small organic molecule
Emp. Form.:
C14H19N7O9S
Mol. Mass.:
461.407
SMILES:
N[C@@H](CC(O)=O)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Structure:
Search PDB for entries with ligand similarity: