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Structure paper

TitleComputer-Aided Selective Optimization of Side Activities of Talinolol.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 10, Page 899-903, Year 2019
Publish dateAug 23, 2018 (structure data deposition date)
AuthorsHiesinger, K. / Kramer, J.S. / Achenbach, J. / Moser, D. / Weber, J. / Wittmann, S.K. / Morisseau, C. / Angioni, C. / Geisslinger, G. / Kahnt, A.S. ...Hiesinger, K. / Kramer, J.S. / Achenbach, J. / Moser, D. / Weber, J. / Wittmann, S.K. / Morisseau, C. / Angioni, C. / Geisslinger, G. / Kahnt, A.S. / Kaiser, A. / Proschak, A. / Steinhilber, D. / Pogoryelov, D. / Wagner, K. / Hammock, B.D. / Proschak, E.
External linksAcs Med. Chem. Lett. / PubMed:31223445
MethodsX-ray diffraction
Resolution2 - 2.16 Å
Structure data

PDB-6hgv:
Soluble epoxide hydrolase in complex with talinolol
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-6hgx:
Soluble epoxide hydrolase in complex with 1-(4-((4-(tert-butyl)morpholin-2-yl)methoxy)phenyl)-3-cyclohexylurea
Method: X-RAY DIFFRACTION / Resolution: 2.16 Å

Chemicals

ChemComp-MG:
Unknown entry

ChemComp-G3Q:
R-Talinolol

ChemComp-HOH:
WATER

ChemComp-G3T:
1-[4-[[(2~{S})-4-~{tert}-butylmorpholin-2-yl]methoxy]phenyl]-3-cyclohexyl-urea

Source
  • homo sapiens (human)
KeywordsHYDROLASE / Inhibitor / Complex / sEH

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