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2qtu

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2qtu, resolution 2.53Å ()
Ligands:
Gene: ESR2, ESTRB, NR3A2 (Homo sapiens)
Related: 2i0g, 2jj3, 2z4b
Resources: FirstGlance, OCA, PDBsum, RCSB
Coordinates: save as pdb, mmCIF, xml



Contents

Estrogen receptor beta ligand-binding domain complexed to a benzopyran ligand

Publication Abstract from PubMed

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

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