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Structure paper

TitleStructure-Guided Design of Halofuginone Derivatives as ATP-Aided Inhibitors Against Bacterial Prolyl-tRNA Synthetase.
Journal, issue, pagesJ. Med. Chem., Vol. 65, Page 15840-15855, Year 2022
Publish dateApr 9, 2018 (structure data deposition date)
AuthorsCheng, B. / Cai, Z. / Luo, Z. / Luo, S. / Cheng, Y. / Yu, Y. / Guo, J. / Ju, Y. / Gu, Q. / Xu, J. ...Cheng, B. / Cai, Z. / Luo, Z. / Luo, S. / Cheng, Y. / Yu, Y. / Guo, J. / Ju, Y. / Gu, Q. / Xu, J. / Jiang, X. / Li, G. / Zhou, H.
External linksJ. Med. Chem. / PubMed:36394909
MethodsX-ray diffraction
Resolution1.84 - 2.07 Å
Structure data

PDB-5znj:
Crystal structure of a bacterial ProRS with ligands
Method: X-RAY DIFFRACTION / Resolution: 1.84 Å

PDB-5znk:
Crystal structure of a bacterial ProRS with ligands
Method: X-RAY DIFFRACTION / Resolution: 2.07 Å

Chemicals

ChemComp-ANP:
PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER / AMP-PNP, energy-carrying molecule analogue*YM

ChemComp-HFG:
7-bromo-6-chloro-3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3H)-one / alkaloid, medication*YM

ChemComp-MG:
Unknown entry

ChemComp-PO4:
PHOSPHATE ION

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-9G3:
7-chloro-6-fluoro-3-{2-oxo-3-[(2S)-piperidin-2-yl]propyl}quinazolin-4(3H)-one

Source
  • staphylococcus aureus (bacteria)
KeywordsLIGASE / Aminoacyl-tRNA synthetase / Protein biosynthesis / Inhibitor

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