7VD4
Crystal structure of BPTF-BRD with ligand TP248 bound
Summary for 7VD4
| Entry DOI | 10.2210/pdb7vd4/pdb |
| Descriptor | Nucleosome-remodeling factor subunit BPTF, 6-[4-[3-(dimethylamino)propoxy]phenyl]-N-methyl-2-methylsulfonyl-pyrimidin-4-amine (3 entities in total) |
| Functional Keywords | bptf bromodomain, lysine acetylation, small-molecule inhibitor, biosynthetic protein, antitumor protein |
| Biological source | Homo sapiens (Human) |
| Total number of polymer chains | 1 |
| Total formula weight | 13750.75 |
| Authors | |
| Primary citation | Lu, H.,Lu, T.,Zu, S.,Duan, Z.,Guang, Y.,Li, Q.,Ma, J.,Chen, D.,Li, B.,Lu, W.,Jiang, H.,Luo, C.,Ye, D.,Chen, K.,Lin, H. Discovery of a highly potent CECR2 bromodomain inhibitor with 7H-pyrrolo[2,3-d] pyrimidine scaffold. Bioorg.Chem., 123:105768-105768, 2022 Cited by PubMed Abstract: Cat eye syndrome chromosome region candidate 2 (CECR2) bromodomain is a module of CECR2-containing remodeling factor (CERF), which is a chromatin remodeling complex correlating with transcriptional control and adjustment of chromatin architecture. Potent chemical probes would be beneficial to gain insights into the biochemical and pharmacological functions of CECR2 BRD. Herein, we report the discovery of a series of CECR2 BRD inhibitors with 7H-pyrrolo[2,3-d] pyrimidine scaffold based on molecular docking model of TP-248 and CECR2 BRD. The most potent inhibitor of this series, DC-CBi-22 with IC of 8.0 ± 1.4 nM against CECR2 BRD and selectivity over BPTF BRD up to 24.9-fold. The SARs were detailed according to molecular docking. DC-CBi-22 would serve as a useful chemical probe for the study of CECR2. PubMed: 35378372DOI: 10.1016/j.bioorg.2022.105768 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.85659146555 Å) |
Structure validation
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