1x7b

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|ACTIVITY=
|ACTIVITY=
|GENE= ESR2, NR3A2, ESTRB ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens])
|GENE= ESR2, NR3A2, ESTRB ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens])
 +
|DOMAIN=
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|RELATEDENTRY=[[1u3q|1U3Q]], [[1u3r|1U3R]], [[1u3s|1U3S]], [[1u9e|1U9E]], [[1x76|1X76]], [[1x78|1X78]], [[1x7j|1X7J]], [[1x7r|1X7R]]
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|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=1x7b FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1x7b OCA], [http://www.ebi.ac.uk/pdbsum/1x7b PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=1x7b RCSB]</span>
}}
}}
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[[Category: Wolfrom, S.]]
[[Category: Wolfrom, S.]]
[[Category: Xu, Z B.]]
[[Category: Xu, Z B.]]
-
[[Category: 041]]
 
[[Category: agonist]]
[[Category: agonist]]
[[Category: er]]
[[Category: er]]
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[[Category: transcription factor]]
[[Category: transcription factor]]
-
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 15:06:02 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 00:45:40 2008''

Revision as of 21:45, 30 March 2008

Image:1x7b.gif


PDB ID 1x7b

Drag the structure with the mouse to rotate
, resolution 2.30Å
Ligands:
Gene: ESR2, NR3A2, ESTRB (Homo sapiens)
Related: 1U3Q, 1U3R, 1U3S, 1U9E, 1X76, 1X78, 1X7J, 1X7R


Resources: FirstGlance, OCA, PDBsum, RCSB
Coordinates: save as pdb, mmCIF, xml



CRYSTAL STRUCTURE OF ESTROGEN RECEPTOR BETA COMPLEXED WITH ERB-041


Overview

We present the structure-based optimization of a series of estrogen receptor-beta (ERbeta) selective ligands. X-ray cocrystal structures of these ligands complexed to both ERalpha and ERbeta are described. We also discuss how molecular modeling was used to take advantage of subtle differences between the two binding cavities in order to optimize selectivity for ERbeta over ERalpha. Quantum chemical calculations are utilized to gain insight into the mechanism of selectivity enhancement. Despite only two relatively conservative residue substitutions in the ligand binding pocket, the most selective compounds have greater than 100-fold selectivity for ERbeta relative to ERalpha when measured using a competitive radioligand binding assay.

About this Structure

1X7B is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.

Reference

Structure-based design of estrogen receptor-beta selective ligands., Manas ES, Unwalla RJ, Xu ZB, Malamas MS, Miller CP, Harris HA, Hsiao C, Akopian T, Hum WT, Malakian K, Wolfrom S, Bapat A, Bhat RA, Stahl ML, Somers WS, Alvarez JC, J Am Chem Soc. 2004 Nov 24;126(46):15106-19. PMID:15548008

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