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Structure paper

Titlenido-Dicarbaborate Induces Potent and Selective Inhibition of Cyclooxygenase-2.
Journal, issue, pagesChemmedchem, Vol. 11, Page 175-178, Year 2016
Publish dateMar 26, 2015 (structure data deposition date)
AuthorsNeumann, W. / Xu, S. / Sarosi, M.B. / Scholz, M.S. / Crews, B.C. / Ghebreselasie, K. / Banerjee, S. / Marnett, L.J. / Hey-Hawkins, E.
External linksChemmedchem / PubMed:26088701
MethodsX-ray diffraction
Resolution2.29 Å
Structure data

PDB-4z0l:
The murine cyclooxygenase-2 complexed with a nido-dicarbaborate-containing indomethacin derivative
Method: X-RAY DIFFRACTION / Resolution: 2.29 Å

Chemicals

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE

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

ChemComp-4LA:
(R)-7-{[5-methoxy-2-methyl-3-(methoxycarbonylmethyl)-1H-indolyl]carbonyl}-7,8-dicarba-nido-dodeca-hydroundecaborate

ChemComp-N1B:
(S)-7-{[5-methoxy-2-methyl-3-(methoxycarbonylmethyl)-1H-indolyl]carbonyl}-7,8-dicarba-nido-dodeca-hydroundecaborate

ChemComp-BOG:
octyl beta-D-glucopyranoside / detergent*YM

ChemComp-HOH:
WATER

Source
  • mus musculus (house mouse)
KeywordsOXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / cyclooxygenase / indomethacin / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex

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