8GPZ
Crystal structure of BRD4 bromodomain 1 (BD1) in complex with C239-0012
Summary for 8GPZ
| Entry DOI | 10.2210/pdb8gpz/pdb |
| Descriptor | Bromodomain-containing protein 4, FORMIC ACID, SODIUM ION, ... (5 entities in total) |
| Functional Keywords | bd1, complex, inhibitor, transcription |
| Biological source | Homo sapiens (human) |
| Total number of polymer chains | 1 |
| Total formula weight | 15100.41 |
| Authors | Park, T.H.,Lee, B.I. (deposition date: 2022-08-27, release date: 2023-01-18, Last modification date: 2023-11-29) |
| Primary citation | Kim, J.H.,Pandit, N.,Yoo, M.,Park, T.H.,Choi, J.U.,Park, C.H.,Jung, K.Y.,Lee, B.I. Crystal structure of [1,2,4]triazolo[4,3-b]pyridazine derivatives as BRD4 bromodomain inhibitors and structure-activity relationship study. Sci Rep, 13:10805-10805, 2023 Cited by PubMed Abstract: BRD4 contains two tandem bromodomains (BD1 and BD2) that recognize acetylated lysine for epigenetic reading, and these bromodomains are promising therapeutic targets for treating various diseases, including cancers. BRD4 is a well-studied target, and many chemical scaffolds for inhibitors have been developed. Research on the development of BRD4 inhibitors against various diseases is actively being conducted. Herein, we propose a series of [1,2,4]triazolo[4,3-b]pyridazine derivatives as bromodomain inhibitors with micromolar IC values. We characterized the binding modes by determining the crystal structures of BD1 in complex with four selected inhibitors. Compounds containing [1,2,4] triazolo[4,3-b]pyridazine derivatives offer promising starting molecules for designing potent BRD4 BD inhibitors. PubMed: 37402749DOI: 10.1038/s41598-023-37527-w PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.528 Å) |
Structure validation
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