8OU8
Crystal structure of E. coli threonyl tRNA synthetase in complex with a TM84 analogue
Summary for 8OU8
| Entry DOI | 10.2210/pdb8ou8/pdb |
| Descriptor | Threonine--tRNA ligase, [(2~{S},4~{S},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-2-yl]methoxy-~{N}-[(2~{S},3~{S})-2-azanyl-3-oxidanyl-butanoyl]phosphonamidic acid, DIMETHYL SULFOXIDE, ... (6 entities in total) |
| Functional Keywords | threonyl trna synthetase, e. coli, inhibitor, complex, rna binding protein |
| Biological source | Escherichia coli IAI1 |
| Total number of polymer chains | 2 |
| Total formula weight | 97271.09 |
| Authors | Rodriguez Buitrago, J.A.,Parisini, E.,Aigars, J. (deposition date: 2023-04-22, release date: 2023-07-12, Last modification date: 2023-09-06) |
| Primary citation | Buitrago, J.A.R.,Leitis, G.,Kanepe-Lapsa, I.,Rudnickiha, A.,Parisini, E.,Jirgensons, A. Synthesis and evaluation of an agrocin 84 toxic moiety (TM84) analogue as a malarial threonyl tRNA synthetase inhibitor. Org.Biomol.Chem., 21:5433-5439, 2023 Cited by PubMed Abstract: An analogue of a toxic moiety (TM84) of natural product agrocin 84 containing threonine amide instead of 2,3-dihydroxy-4-methylpentanamide was prepared and evaluated as a putative threonyl t-RNA synthetase (PfThrRS) inhibitor. This TM84 analogue features submicromolar inhibitory potency (IC = 440 nM) comparable to that of borrelidin (IC = 43 nM) and therefore complements chemotypes known to inhibit malarial PfThrRS, which are currently limited to borrelidin and its analogues. The crystal structure of the inhibitor in complex with the homologue enzyme (EcThrRS) was obtained, revealing crucial ligand-protein interactions that will pave the way for the design of novel ThrRS inhibitors. PubMed: 37335076DOI: 10.1039/d3ob00670k PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (2.05 Å) |
Structure validation
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