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TitleThiol-to-amine cyclization reaction enables screening of large libraries of macrocyclic compounds and the generation of sub-kilodalton ligands.
Journal, issue, pagesSci Adv, Vol. 5, Page eaaw2851-eaaw2851, Year 2019
Publish dateJun 23, 2018 (structure data deposition date)
AuthorsKale, S.S. / Bergeron-Brlek, M. / Wu, Y. / Kumar, M.G. / Pham, M.V. / Bortoli, J. / Vesin, J. / Kong, X.D. / Machado, J.F. / Deyle, K. ...Kale, S.S. / Bergeron-Brlek, M. / Wu, Y. / Kumar, M.G. / Pham, M.V. / Bortoli, J. / Vesin, J. / Kong, X.D. / Machado, J.F. / Deyle, K. / Gonschorek, P. / Turcatti, G. / Cendron, L. / Angelini, A. / Heinis, C.
External linksSci Adv / PubMed:31457083
MethodsX-ray diffraction
Resolution2.3 Å
Structure data

PDB-6gwe:
Crystal structure of Thrombin bound to P2 macrocycle
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

Chemicals

ChemComp-ODB:
(10S,14S,17R)-14-(3-carbamimidamidopropyl)-3-[[2-(hydroxymethyl)phenyl]methyl]-5,12,15-tris(oxidanylidene)-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.0^{6,10}]pentacosa-1(21),22,24-triene-17-carboxamide

ChemComp-NAG:
2-acetamido-2-deoxy-beta-D-glucopyranose

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-NA:
Unknown entry

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsHYDROLASE / Serine Portease / blood coagulation

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