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TitleLearning from Nature: From a Marine Natural Product to Synthetic Cyclooxygenase-1 Inhibitors by Automated De Novo Design.
Journal, issue, pagesAdv Sci, Vol. 8, Page e2100832-e2100832, Year 2021
Publish dateAug 27, 2020 (structure data deposition date)
AuthorsFriedrich, L. / Cingolani, G. / Ko, Y.H. / Iaselli, M. / Miciaccia, M. / Perrone, M.G. / Neukirch, K. / Bobinger, V. / Merk, D. / Hofstetter, R.K. ...Friedrich, L. / Cingolani, G. / Ko, Y.H. / Iaselli, M. / Miciaccia, M. / Perrone, M.G. / Neukirch, K. / Bobinger, V. / Merk, D. / Hofstetter, R.K. / Werz, O. / Koeberle, A. / Scilimati, A. / Schneider, G.
External linksAdv Sci / PubMed:34176236
MethodsX-ray diffraction
Resolution3.35 Å
Structure data

PDB-7jxt:
Ovine COX-1 in complex with the subtype-selective derivative 2a
Method: X-RAY DIFFRACTION / Resolution: 3.35 Å

Chemicals

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE

ChemComp-W8M:
2-[4,5-bis(2-chlorophenyl)-1H-imidazol-2-yl]-6-(prop-2-en-1-yl)phenyl methoxyacetate

Source
  • ovis aries (sheep)
KeywordsOXIDOREDUCTASE/INHIBITOR / Cyclooxygenase-1 / oxidoreductase inhibitor / OXIDOREDUCTASE / OXIDOREDUCTASE-INHIBITOR complex

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