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

6BNS の概要

• エントリーDOI: 10.2210/pdb6bns/pdb
• 分子名称: 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)
• 機能のキーワード: nuclear receptor, multiple binding modes, xenobiotic, promiscuous, ligand, nuclear hormone receptor, nuclear protein
• 由来する生物種: Homo sapiens (Human); 詳細
• 細胞内の位置: Nucleus : Q15788
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 81000.38

構造登録者

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. (登録日: 2017-11-17, 公開日: 2017-12-20, 最終更新日: 2024-03-13)

• 主引用文献: 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

実験手法

X-RAY DIFFRACTION (2.56 Å)