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Structure paper

TitleStructure-Activity Relationship Studies of Trisubstituted Isoxazoles as Selective Allosteric Ligands for the Retinoic-Acid-Receptor-Related Orphan Receptor gamma t.
Journal, issue, pagesJ. Med. Chem., Vol. 64, Page 9238-9258, Year 2021
Publish dateFeb 3, 2021 (structure data deposition date)
AuthorsMeijer, F.A. / Saris, A.O.W.M. / Doveston, R.G. / Oerlemans, G.J.M. / de Vries, R.M.J.M. / Somsen, B.A. / Unger, A. / Klebl, B. / Ottmann, C. / Cossar, P.J. / Brunsveld, L.
External linksJ. Med. Chem. / PubMed:34008974
MethodsX-ray diffraction
Resolution1.47 - 1.95 Å
Structure data

PDB-7nec:
ROR(gamma)t ligand binding domain in complex with allosteric ligand FM217
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-7np5:
ROR(gamma)t ligand binding domain in complex with allosteric ligand FM216
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

PDB-7np6:
ROR(gamma)t ligand binding domain in complex with allosteric ligand FM257
Method: X-RAY DIFFRACTION / Resolution: 1.84 Å

PDB-7npc:
ROR(gamma)t ligand binding domain in complex with allosteric ligand FM156
Method: X-RAY DIFFRACTION / Resolution: 1.47 Å

Chemicals

ChemComp-U95:
4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-2-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid

ChemComp-HOH:
WATER

ChemComp-UKB:
4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methoxy]-2-fluoranyl-benzoic acid

ChemComp-UK8:
4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrazol-4-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid

ChemComp-ULT:
4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid

ChemComp-GOL:
GLYCEROL

Source
  • homo sapiens (human)
KeywordsNUCLEAR PROTEIN / Nuclear receptor / Retinoic acid receptor-related orphan receptor gamma t / inverse agonist / Allosteric / Inhibitor

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