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TitleIdentification of bicyclic hexafluoroisopropyl alcohol sulfonamides as retinoic acid receptor-related orphan receptor gamma (ROR gamma /RORc) inverse agonists. Employing structure-based drug design to improve pregnane X receptor (PXR) selectivity.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 28, Page 85-93, Year 2018
Publish dateNov 16, 2017 (structure data deposition date)
AuthorsGong, H. / Weinstein, D.S. / Lu, Z. / Duan, J.J. / Stachura, S. / Haque, L. / Karmakar, A. / Hemagiri, H. / Raut, D.K. / Gupta, A.K. ...Gong, H. / Weinstein, D.S. / Lu, Z. / Duan, J.J. / Stachura, S. / Haque, L. / Karmakar, A. / Hemagiri, H. / Raut, D.K. / Gupta, A.K. / Khan, J. / Camac, D. / Sack, J.S. / Pudzianowski, A. / Wu, D.R. / Yarde, M. / Shen, D.R. / Borowski, V. / Xie, J.H. / Sun, H. / D'Arienzo, C. / Dabros, M. / Galella, M.A. / Wang, F. / Weigelt, C.A. / Zhao, Q. / Foster, W. / Somerville, J.E. / Salter-Cid, L.M. / Barrish, J.C. / Carter, P.H. / Dhar, T.G.M.
External linksBioorg. Med. Chem. Lett. / PubMed:29233651
MethodsX-ray diffraction
Resolution2.4 - 2.56 Å
Structure data

PDB-6bn6:
IDENTIFICATION OF BICYCLIC HEXAFLUOROISOPROPYL ALCOHOL SULFONAMIDES AS RORGT/RORC INVERSE AGONISTS
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-6bns:
STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND TETHERED WITH SRC co-activator peptide and Compound 25a AKA BICYCLIC HEXAFLUOROISOPROPYL 2 ALCOHOL SULFONAMIDES
Method: X-RAY DIFFRACTION / Resolution: 2.56 Å

Chemicals

ChemComp-XGH:
2-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(2-hydroxy-2-methylpropyl)acetamide

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsTRANSCRIPTION/TRANSCRIPTION INHIBITOR / RORGT / NUCLEAR HORMONE RECEPTOR / LIGAND-BINDING DOMAIN / INVERSE AGONIST / TRANSCRIPTION-TRANSCRIPTION INHIBITOR complex / NUCLEAR PROTEIN / NUCLEAR RECEPTOR / MULTIPLE BINDING MODES / XENOBIOTIC / PROMISCUOUS / LIGAND

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