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Title"Inverse Drug Discovery" Strategy To Identify Proteins That Are Targeted by Latent Electrophiles As Exemplified by Aryl Fluorosulfates.
Journal, issue, pagesJ. Am. Chem. Soc., Vol. 140, Page 200-210, Year 2018
Publish dateJan 2, 2017 (structure data deposition date)
AuthorsMortenson, D.E. / Brighty, G.J. / Plate, L. / Bare, G. / Chen, W. / Li, S. / Wang, H. / Cravatt, B.F. / Forli, S. / Powers, E.T. ...Mortenson, D.E. / Brighty, G.J. / Plate, L. / Bare, G. / Chen, W. / Li, S. / Wang, H. / Cravatt, B.F. / Forli, S. / Powers, E.T. / Sharpless, K.B. / Wilson, I.A. / Kelly, J.W.
External linksJ. Am. Chem. Soc. / PubMed:29265822
MethodsX-ray diffraction
Resolution2 - 2.75 Å
Structure data

PDB-5ueh:
Structure of GSTO1 covalently conjugated to quinolinic acid fluorosulfate
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-5ui4:
Structure of NME1 covalently conjugated to imidazole fluorosulfate
Method: X-RAY DIFFRACTION / Resolution: 2.75 Å

Chemicals

ChemComp-85P:
2-(4-chlorophenyl)-6-[(fluorosulfonyl)oxy]quinoline-4-carboxylic acid

ChemComp-SO4:
SULFATE ION

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-A7Z:
4-[4-(3-methoxyphenyl)-1-(prop-2-yn-1-yl)-1H-imidazol-5-yl]phenyl sulfurofluoridate

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/OXIDOREDUCTASE / arylfluorosulfate / GST / covalent inhibitor / TRANSFERASE-OXIDOREDUCTASE complex / TRANSFERASE / covalent / kinase

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