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Structure paper

TitleCooperativity between the orthosteric and allosteric ligand binding sites of ROR gamma t.
Journal, issue, pagesProc. Natl. Acad. Sci. USA, Vol. 118, Year 2021
Publish dateOct 14, 2019 (structure data deposition date)
Authorsde Vries, R.M.J.M. / Meijer, F.A. / Doveston, R.G. / Leijten-van de Gevel, I.A. / Brunsveld, L.
External linksProc. Natl. Acad. Sci. USA / PubMed:33536342
MethodsX-ray diffraction
Resolution1.48 - 2.11 Å
Structure data

PDB-6t4g:
ROR(gamma)t ligand binding domain in complex with cholesterol and allosteric ligand FM26
Method: X-RAY DIFFRACTION / Resolution: 1.93 Å

PDB-6t4i:
ROR(gamma)t ligand binding domain in complex with cholesterol and allosteric ligand MRL871
Method: X-RAY DIFFRACTION / Resolution: 1.84 Å

PDB-6t4j:
ROR(gamma)t ligand binding domain in complex with desmosterol and allosteric ligand FM26
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-6t4k:
ROR(gamma)t ligand binding domain in complex with desmosterol and allosteric ligand MRL871
Method: X-RAY DIFFRACTION / Resolution: 1.89 Å

PDB-6t4t:
ROR(gamma)t ligand binding domain in complex with 20-alpha-hydroxycholesterol and allosteric ligand FM26
Method: X-RAY DIFFRACTION / Resolution: 1.62 Å

PDB-6t4u:
ROR(gamma)t ligand binding domain in complex with 20-alpha-hydroxycholesterol and allosteric ligand MRL871
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-6t4w:
ROR(gamma)t ligand binding domain in complex with 20-alpha-hydroxycholesterol and allosteric ligand Glenmark
Method: X-RAY DIFFRACTION / Resolution: 1.71 Å

PDB-6t4x:
ROR(gamma)t ligand binding domain in complex with 25-hydroxycholesterol and allosteric ligand FM26
Method: X-RAY DIFFRACTION / Resolution: 1.48 Å

PDB-6t4y:
ROR(gamma)t ligand binding domain in complex with 25-hydroxycholesterol and allosteric ligand MRL871
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-6t50:
ROR(gamma)t ligand binding domain in complex with 25-hydroxycholesterol and allosteric ligand Glenmark
Method: X-RAY DIFFRACTION / Resolution: 1.87 Å

PDB-6tlq:
ROR(gamma)t ligand binding domain in complex with cholesterol and allosteric ligand Glenmark
Method: X-RAY DIFFRACTION / Resolution: 1.761 Å

PDB-6tlt:
ROR(gamma)t ligand binding domain in complex with desmosterol and allosteric ligand Glenmark
Method: X-RAY DIFFRACTION / Resolution: 2.11 Å

Chemicals

ChemComp-CLR:
CHOLESTEROL

ChemComp-L3E:
4-[(~{E})-[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methylideneamino]benzoic acid

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-4F1:
4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-indazol-3-yl}benzoic acid

ChemComp-MHQ:
desmosterol

ChemComp-HCD:
(3alpha,8alpha)-cholest-5-ene-3,20-diol

ChemComp-MJE:
4-[1-[2,6-bis(chloranyl)phenyl]carbonyl-5-methyl-thieno[3,2-c]pyrazol-3-yl]benzoic acid

ChemComp-HC3:
25-HYDROXYCHOLESTEROL

Source
  • homo sapiens (human)
KeywordsGENE REGULATION / Nuclear Receptor / Allosteric / Inverse Agonist / Inhibitor

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