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
Summary for 6BNS
Entry DOI | 10.2210/pdb6bns/pdb |
Descriptor | Nuclear receptor subfamily 1 group I member 2,Nuclear receptor coactivator 1 Chimera, 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 (3 entities in total) |
Functional Keywords | nuclear receptor, multiple binding modes, xenobiotic, promiscuous, ligand, nuclear hormone receptor, nuclear protein |
Biological source | Homo sapiens (Human) More |
Cellular location | Nucleus : Q15788 |
Total number of polymer chains | 2 |
Total formula weight | 81000.38 |
Authors | DHAR, T.G.,GONG, H.,WEINSTEIN, D.S.,LU, Z.,DUAN, J.J.W.,STACHURA, S.,HAQUE, L.,KARMAKAR, A.,HEMAGIRI, H.,RAUT, D.K.,GUPTA, A.K.,KHAN, J.A.,SACK, J.S.,CAMAC, D.M.,PUDZIANOWSKI, A.A.,WU, D.R.,YARDE, M.,SHEN, D.R.,BOROWSKI, V.,XIE, J.H.,SUN, H.,ARIENZO, C.D.,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. (deposition date: 2017-11-17, release date: 2017-12-20, Last modification date: 2024-03-13) |
Primary citation | 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. Identification 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. Bioorg. Med. Chem. Lett., 28:85-93, 2018 Cited by PubMed: 29233651DOI: 10.1016/j.bmcl.2017.12.006 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (2.56 Å) |
Structure validation
Download full validation report