2JJ3

Estrogen receptor beta ligand binding domain in complex with a Benzopyran agonist

Summary for 2JJ3

• Entry DOI: 10.2210/pdb2jj3/pdb
• Related: 1L2J 1NDE 1QKM 1U3Q 1U3R 1U3S 1U9E 1X76 1X78 1X7B 1X7J 1YY4 1YYE 2FSZ
• Descriptor: ESTROGEN RECEPTOR BETA, (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-6-(METHOXYMETHYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL (3 entities in total)
• Functional Keywords: phosphorylation, steroid-binding, nuclear receptor, transcription regulation, alternative splicing, ligand binding domain, zinc, nucleus, receptor, zinc-finger, dna-binding, transcription, metal-binding, lipid-binding
• Biological source: HOMO SAPIENS (HUMAN)
• Cellular location: Nucleus: Q92731
• Total number of polymer chains: 2
• Total formula weight: 59110.07

Authors

Norman, B.H.,Richardson, T.I.,Dodge, J.A.,Pfeifer, L.A.,Durst, G.L.,Wang, Y.,Durbin, J.D.,Krishnan, V.,Dinn, S.R.,Liu, S.,Reilly, J.E.,Ryter, K.T. (deposition date: 2007-07-03, release date: 2007-08-07, Last modification date: 2024-05-08)

Primary citation

Norman, B.H.,Richardson, T.I.,Dodge, J.A.,Pfeifer, L.A.,Durst, G.L.,Wang, Y.,Durbin, J.D.,Krishnan, V.,Dinn, S.R.,Liu, S.,Reilly, J.E.,Ryter, K.T.
Benzopyrans as Selective Estrogen Receptor Beta Agonists (Serbas). Part 4: Functionalization of the Benzopyran A-Ring.
Bioorg.Med.Chem.Lett., 17:5082-, 2007

PubMed Abstract: Benzopyrans are selective estrogen receptor (ER) beta agonists (SERBAs), which bind the ER receptor subtypes alpha and beta in opposite orientations. We have used structure based drug design to show that this unique phenomena can be exploited via substitution at the 8-position of the benzopyran A-ring to disrupt binding to ERalpha, thus improving ERbeta subtype selectivity. X-ray cocrystal structures with ERalpha and ERbeta are supportive of this approach to improve selectivity in this structural class.

PubMed: 17662603
DOI: 10.1016/J.BMCL.2007.07.009

Experimental method

X-RAY DIFFRACTION (2.28 Å)