5S9R
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH BMS-986158, 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol
Summary for 5S9R
Entry DOI | 10.2210/pdb5s9r/pdb |
Group deposition | BET (G_1002195) |
Descriptor | Bromodomain-containing protein 4, 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol, IODIDE ION, ... (5 entities in total) |
Functional Keywords | bromodomain-containing protein 4 isoform long, brd4, bromodomain containing protein 4, cap, hunk1, mcap, mitotic chromosome associated protein sgc, cell cycle |
Biological source | Homo sapiens (Human) |
Total number of polymer chains | 1 |
Total formula weight | 16207.96 |
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 Cited by PubMed: 34543572DOI: 10.1021/acs.jmedchem.1c00625 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (1.85 Å) |
Structure validation
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