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2qtu
From Proteopedia
| 2qtu, resolution 2.53Å () | |||||||||
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| Ligands: | |||||||||
| Gene: | ESR2, ESTRB, NR3A2 (Homo sapiens) | ||||||||
| Related: | 2i0g, 2jj3, 2z4b | ||||||||
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| Resources: | FirstGlance, OCA, PDBsum, RCSB | ||||||||
| Coordinates: | save as pdb, mmCIF, xml | ||||||||
Contents |
Estrogen receptor beta ligand-binding domain complexed to a benzopyran ligand
Benzopyrans are selective estrogen receptor (ER) beta agonists (SERBAs), which bind the ER subtypes alpha and beta in opposite orientations. Here we describe the synthesis of a late stage intermediate that allowed us to combine A-ring and C-ring modifications and carry out simultaneous SAR studies at both positions. Modification of both positions proved additive, maintaining affinity and improving ERbeta selectivity up to 83-fold. An X-ray cocrystal structure confirms the previously observed binding mode in ERbeta.
Benzopyrans as selective estrogen receptor beta agonists (SERBAs). Part 5: Combined A- and C-ring structure-activity relationship studies., Richardson TI, Dodge JA, Wang Y, Durbin JD, Krishnan V, Norman BH, Bioorg Med Chem Lett. 2007 Oct 15;17(20):5563-6. Epub 2007 Aug 11. PMID:17804226
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.
About this Structure
2qtu is a 2 chain structure with sequence from Homo sapiens. Full crystallographic information is available from OCA.
See Also
Reference
- Richardson TI, Dodge JA, Wang Y, Durbin JD, Krishnan V, Norman BH. Benzopyrans as selective estrogen receptor beta agonists (SERBAs). Part 5: Combined A- and C-ring structure-activity relationship studies. Bioorg Med Chem Lett. 2007 Oct 15;17(20):5563-6. Epub 2007 Aug 11. PMID:17804226 doi:10.1016/j.bmcl.2007.08.009
Categories: Homo sapiens | Dodge, J A. | Durbin, J D. | Krishnan, V. | Norman, B H. | Richardson, T I. | Wang, Y. | Dna-binding | Ligand-binding domain | Lipid-binding | Metal-binding | Nuclear receptor | Nucleus | Phosphorylation | Steroid-binding | Transcription | Transcription regulation | Transcription regulator | Zinc-finger
