Crystallography-guided discovery of carbazole-based retinoic acid-related orphan receptor gamma-t (RORγt) modulators: insights into different protein behaviors with "short" and "long" inverse agonists.

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作者： Ming-Cheng,Yu ^[1] ; Feng,Yang ^[1] ; Xiao-Yu,Ding ^[2] ; Nan-Nan,Sun ^[3] ; Zheng-Yuan,Jiang ^[2] ; Ya-Fei,Huang ^[1] ; Yu-Rong,Yan ^[4] ; Chen,Zhu ^[1] ; Qiong,Xie ^[1] ; Zhi-Feng,Chen ^[1] ; Si-Qi,Guo ^[1] ; Hua-Liang,Jiang ^[1] ; Kai-Xian,Chen ^[5] ; Cheng,Luo ^[3] ; Xiao-Min,Luo ^[2] ; Shi-Jie,Chen ^[2] ; Yong-Hui,Wang ^[3]

作者单位： Department of Medicinal Chemistry, School of Pharmacy, Fudan University, Shanghai, 201203, China. ^[1] Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, 201203, China. ^[2] University of Chinese Academy of Sciences, Beijing, 100049, China. ^[3] Key Laboratory of Metabolism and Molecular Medicine, The Ministry of Education, Department of Biochemistry and Molecular Biology, Shanghai Medical College, Fudan University, Shanghai, 200032, China. ^[4] Fudan Zhangjiang Institute, Shanghai, 201203, China. ^[5] School of Pharmaceutical Science and Technology, Hangzhou Institute for Advanced Study, UCAS, Hangzhou, 310024, China. ^[6] University of Chinese Academy of Sciences, Beijing, 100049, China. xmluo@simm.ac.cn. ^[7] Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, 201203, China. xmluo@simm.ac.cn. ^[8] University of Chinese Academy of Sciences, Beijing, 100049, China. shijiechen@simm.ac.cn. ^[9] Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, 201203, China. shijiechen@simm.ac.cn. ^[10] Department of Medicinal Chemistry, School of Pharmacy, Fudan University, Shanghai, 201203, China. yonghuiwang@fudan.edu.cn. ^[11]

关键词 MD simulation RORγt agonists cocrystal structures “long” inverse agonists “short” inverse agonists