5S9O

CRYSTAL STRUCTURE OF THE HUMAN BRD2 BD1 BROMODOMAIN IN COMPLEX WITH 9-(cyclopropylmethyl)-7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9H-carbazole-1-carboxamide

Summary for 5S9O

• Entry DOI: 10.2210/pdb5s9o/pdb
• Group deposition: BET (G_1002195)
• Descriptor: Bromodomain-containing protein 2, 9-(cyclopropylmethyl)-7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9H-carbazole-1-carboxamide, 1,2-ETHANEDIOL, ... (4 entities in total)
• Functional Keywords: helical bundle, acetyl-lysine recognition, acetylated histone h4, nucleus, transcription-transcription inhibitor complex, cell cycle
• Biological source: Homo sapiens (Human)
• Total number of polymer chains: 2
• Total formula weight: 35525.00

Authors

Sheriff, S. (deposition date: 2021-04-01, release date: 2021-09-29, Last modification date: 2024-05-22)

• Primary citation: Gavai, A.V.,Norris, D.,Delucca, G.,Tortolani, D.,Tokarski, J.S.,Dodd, D.,O'Malley, D.,Zhao, Y.,Quesnelle, C.,Gill, P.,Vaccaro, W.,Huynh, T.,Ahuja, V.,Han, W.C.,Mussari, C.,Harikrishnan, L.,Kamau, M.,Poss, M.,Sheriff, S.,Yan, C.,Marsilio, F.,Menard, K.,Wen, M.L.,Rampulla, R.,Wu, D.R.,Li, J.,Zhang, H.,Li, P.,Sun, D.,Yip, H.,Traeger, S.C.,Zhang, Y.,Mathur, A.,Zhang, H.,Huang, C.,Yang, Z.,Ranasinghe, A.,Everlof, G.,Raghavan, N.,Tye, C.K.,Wee, S.,Hunt, J.T.,Vite, G.,Westhouse, R.,Lee, F.Y.; Discovery and Preclinical Pharmacology of an Oral Bromodomain and Extra-Terminal (BET) Inhibitor Using Scaffold-Hopping and Structure-Guided Drug Design.; J.Med.Chem., 64:14247-14265, 2021; PubMed: 34543572; DOI: 10.1021/acs.jmedchem.1c00625

Experimental method

X-RAY DIFFRACTION (2.49 Å)