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Structure paper

TitleSynthesis and structure-activity studies of novel anhydrohexitol-based Leucyl-tRNA synthetase inhibitors.
Journal, issue, pagesEur. J. Med. Chem., Vol. 211, Page 113021-113021, Year 2021
Publish dateApr 6, 2020 (structure data deposition date)
AuthorsDe Ruysscher, D. / Pang, L. / Lenders, S.M.G. / Cappoen, D. / Cos, P. / Rozenski, J. / Strelkov, S.V. / Weeks, S.D. / Van Aerschot, A.
External linksEur. J. Med. Chem. / PubMed:33248851
MethodsX-ray diffraction
Resolution1.94 - 2.63 Å
Structure data

PDB-6ykk:
Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound 15
Method: X-RAY DIFFRACTION / Resolution: 2.236 Å

PDB-6ykl:
Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound 11k
Method: X-RAY DIFFRACTION / Resolution: 2.27 Å

PDB-6ykn:
Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound 11b
Method: X-RAY DIFFRACTION / Resolution: 2.63 Å

PDB-6yko:
Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound 11a
Method: X-RAY DIFFRACTION / Resolution: 2.21 Å

PDB-6ykq:
Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound 11c
Method: X-RAY DIFFRACTION / Resolution: 1.94 Å

PDB-6yks:
Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound 11d
Method: X-RAY DIFFRACTION / Resolution: 1.97 Å

PDB-6ykt:
Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound 11e
Method: X-RAY DIFFRACTION / Resolution: 2.32 Å

PDB-6yku:
Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound 11f
Method: X-RAY DIFFRACTION / Resolution: 2.14 Å

PDB-6ykv:
Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound 11g
Method: X-RAY DIFFRACTION / Resolution: 2.43 Å

PDB-6ykw:
Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound 11h
Method: X-RAY DIFFRACTION / Resolution: 2.46 Å

PDB-6ykx:
Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound 11j
Method: X-RAY DIFFRACTION / Resolution: 2.41 Å

PDB-7a0p:
Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound 11i
Method: X-RAY DIFFRACTION / Resolution: 2.18 Å

Chemicals

ChemComp-OVK:
[(2~{R},3~{S},4~{R},5~{S})-3,4-bis(oxidanyl)-5-[2-(5-phenyl-1,2,3,4-tetrazol-2-yl)ethyl]oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-MG:
Unknown entry

ChemComp-ZN:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-OVH:
[(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-(4-phenyl-1,2,3-triazol-1-yl)propyl]oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate

ChemComp-OV8:
[(2~{R},3~{S},4~{S},5~{R})-5-[3-[4-(aminomethyl)-1,2,3-triazol-1-yl]propyl]-3,4-bis(oxidanyl)oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate

ChemComp-OW5:
[(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-(4-pentylphenyl)-1,2,3-triazol-1-yl]propyl]oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate

ChemComp-OVW:
[(2~{R},3~{S},4~{S},5~{R})-5-[3-(4-octyl-1,2,3-triazol-1-yl)propyl]-3,4-bis(oxidanyl)oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate

ChemComp-OVT:
[(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-(2-phenylethyl)-1,2,3-triazol-1-yl]propyl]oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate

ChemComp-OVN:
[(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-(4-oxidanylbutyl)-1,2,3-triazol-1-yl]propyl]oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate

ChemComp-OVB:
[(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-[4-(trifluoromethyloxy)phenyl]-1,2,3-triazol-1-yl]propyl]oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate

ChemComp-OVQ:
[(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-(4-pyridin-3-yl-1,2,3-triazol-1-yl)propyl]oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate

ChemComp-OVZ:
[(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-[[(phenylmethyl)amino]methyl]-1,2,3-triazol-1-yl]propyl]oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate

ChemComp-OW2:
[(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-[[(phenylmethyl)carbamoylamino]methyl]-1,2,3-triazol-1-yl]propyl]oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate

ChemComp-QTW:
[(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-[(~{E})-phenylcarbonyliminomethyl]-1,2,3-triazol-1-yl]propyl]oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate

Source
  • neisseria gonorrhoeae (bacteria)
KeywordsLIGASE / protein-inhibitor complex / Rossmann fold / tRNA synthetase

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