7RKE
Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with 4-(((2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino)methyl)phenol and GRIP Peptide
Summary for 7RKE
| Entry DOI | 10.2210/pdb7rke/pdb |
| Descriptor | Estrogen receptor, Nuclear receptor coactivator 2, 4-{[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl}phenol, ... (4 entities in total) |
| Functional Keywords | estrogen receptor, breast cancer, agonist, partial agonist, alpha helical bundle, transcription |
| Biological source | Homo sapiens (Human) More |
| Total number of polymer chains | 4 |
| Total formula weight | 60169.69 |
| Authors | Joiner, C.,Sammeta, V.K.R.,Norris, J.D.,McDonnell, D.P.,Willson, T.M.,Fanning, S.W. (deposition date: 2021-07-22, release date: 2022-06-22, Last modification date: 2023-10-18) |
| Primary citation | Sammeta, V.R.,Norris, J.D.,Artham, S.,Torrice, C.D.,Byemerwa, J.,Joiner, C.,Fanning, S.W.,McDonnell, D.P.,Willson, T.M. A New Chemotype of Chemically Tractable Nonsteroidal Estrogens Based on a Thieno[2,3- d ]pyrimidine Core. Acs Med.Chem.Lett., 13:1151-1158, 2022 Cited by PubMed Abstract: Despite continued interest in the development of nonsteroidal estrogens and antiestrogens, there are only a few chemotypes of estrogen receptor ligands. Using targeted screening in a ligand sensing assay, we identified a phenolic thieno[2,3-]pyrimidine with affinity for estrogen receptor α. An efficient three-step synthesis of the heterocyclic core and structure-guided optimization of the substituents resulted in a series of potent nonsteroidal estrogens. The chemical tractability of the thieno[2,3-]pyrimidine chemotype will support the design of new estrogen receptor ligands as therapeutic hormones and antihormones. PubMed: 35859859DOI: 10.1021/acsmedchemlett.2c00180 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.55 Å) |
Structure validation
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