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Structure paper

TitleSulfur(VI) Fluoride Exchange (SuFEx)-Enabled High-Throughput Medicinal Chemistry.
Journal, issue, pagesJ. Am. Chem. Soc., Vol. 142, Page 10899-10904, Year 2020
Publish dateOct 18, 2019 (structure data deposition date)
AuthorsKitamura, S. / Zheng, Q. / Woehl, J.L. / Solania, A. / Chen, E. / Dillon, N. / Hull, M.V. / Kotaniguchi, M. / Cappiello, J.R. / Nizet, V. ...Kitamura, S. / Zheng, Q. / Woehl, J.L. / Solania, A. / Chen, E. / Dillon, N. / Hull, M.V. / Kotaniguchi, M. / Cappiello, J.R. / Nizet, V. / Sharpless, K.B. / Wolan, D.W.
External linksJ. Am. Chem. Soc. / PubMed:32479075
MethodsX-ray diffraction
Resolution2.02 Å
Structure data

PDB-6uqd:
Co-complex of S. pyogenes 10782 streptopain bound with a SuFEx-based optimized small molecule inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.02 Å

Chemicals

ChemComp-QF4:
benzyl [(1S)-2-(3-{[(4-carbamoylpiperidin-1-yl)(fluoro)oxo-lambda~6~-sulfanylidene]amino}phenyl)-1-cyanoethyl]carbamate

ChemComp-HOH:
WATER

Source
  • streptococcus pyogenes (bacteria)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / speb / streptopain / inhibitor / nitrile / HYDROLASE-HYDROLASE INHIBITOR complex

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