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; PubMed: 29233651; DOI: 10.1016/j.bmcl.2017.12.006

Experimental method

X-RAY DIFFRACTION (2.56 Å)