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Structure paper

TitleIdentification of an allosteric binding site for ROR gamma t inhibition.
Journal, issue, pagesNat Commun, Vol. 6, Page 8833-8833, Year 2015
Publish dateMar 13, 2015 (structure data deposition date)
AuthorsScheepstra, M. / Leysen, S. / van Almen, G.C. / Miller, J.R. / Piesvaux, J. / Kutilek, V. / van Eenennaam, H. / Zhang, H. / Barr, K. / Nagpal, S. ...Scheepstra, M. / Leysen, S. / van Almen, G.C. / Miller, J.R. / Piesvaux, J. / Kutilek, V. / van Eenennaam, H. / Zhang, H. / Barr, K. / Nagpal, S. / Soisson, S.M. / Kornienko, M. / Wiley, K. / Elsen, N. / Sharma, S. / Correll, C.C. / Trotter, B.W. / van der Stelt, M. / Oubrie, A. / Ottmann, C. / Parthasarathy, G. / Brunsveld, L.
External linksNat Commun / PubMed:26640126
MethodsX-ray diffraction
Resolution1.77 - 2.32 Å
Structure data

PDB-4ypq:
Crystal structure of the ROR(gamma)t ligand binding domain in complex with 4-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-1H-indazol-3-yl)benzoic acid
Method: X-RAY DIFFRACTION / Resolution: 2.32 Å

PDB-5c4o:
Identification of a Novel Allosteric Binding Site for RORgt Inhibitors
Method: X-RAY DIFFRACTION / Resolution: 2.24 Å

PDB-5c4s:
Identification of a Novel Allosteric Binding Site for RORgt Inhibitors
Method: X-RAY DIFFRACTION / Resolution: 2.23 Å

PDB-5c4t:
Identification of a Novel Allosteric Binding Site for RORgt Inhibitors
Method: X-RAY DIFFRACTION / Resolution: 1.77 Å

PDB-5c4u:
Identification of a Novel Allosteric Binding Site for RORgt Inhibitors
Method: X-RAY DIFFRACTION / Resolution: 2.08 Å

Chemicals

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

ChemComp-MG:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-GOL:
GLYCEROL

ChemComp-SO4:
SULFATE ION

ChemComp-4Y5:
4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indazol-3-yl}-3-fluorobenzoic acid

ChemComp-4Y6:
(1S)-4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indazol-3-yl}-1-methylcyclohex-3-ene-1-carboxylic acid

ChemComp-4Y7:
4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-pyrazolo[4,3-b]pyridin-3-yl}-5-fluoro-2-hydroxybenzoic acid

Source
  • homo sapiens (human)
KeywordsTRANSCRIPTION / nuclear receptor ligand binding domain / TRANSCRIPTION/TRANSCRIPTION INHIBITOR / Allosteric / Inhibitor / TRANSCRIPTION-TRANSCRIPTION INHIBITOR complex

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