1u3q

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[[Image:1u3q.gif|left|200px]]
[[Image:1u3q.gif|left|200px]]
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{{Structure
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<!--
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|PDB= 1u3q |SIZE=350|CAPTION= <scene name='initialview01'>1u3q</scene>, resolution 2.4&Aring;
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The line below this paragraph, containing "STRUCTURE_1u3q", creates the "Structure Box" on the page.
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|SITE=
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You may change the PDB parameter (which sets the PDB file loaded into the applet)
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|LIGAND= <scene name='pdbligand=272:4-(6-HYDROXY-BENZO[D]ISOXAZOL-3-YL)BENZENE-1,3-DIOL'>272</scene>
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or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
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|ACTIVITY=
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or leave the SCENE parameter empty for the default display.
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|GENE= ESR2, NR3A2, ESTRB ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens])
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-->
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|DOMAIN=
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{{STRUCTURE_1u3q| PDB=1u3q | SCENE= }}
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|RELATEDENTRY=[[1u3r|1U3R]], [[1u3s|1U3S]]
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|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=1u3q FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1u3q OCA], [http://www.ebi.ac.uk/pdbsum/1u3q PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=1u3q RCSB]</span>
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}}
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'''Crystal Structure of Estrogen Receptor beta complexed with CL-272'''
'''Crystal Structure of Estrogen Receptor beta complexed with CL-272'''
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[[Category: Miller, C P.]]
[[Category: Miller, C P.]]
[[Category: Xu, Z B.]]
[[Category: Xu, Z B.]]
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[[Category: agonist]]
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[[Category: Agonist]]
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[[Category: er]]
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[[Category: Er]]
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[[Category: er-beta]]
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[[Category: Er-beta]]
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[[Category: estrogen]]
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[[Category: Estrogen]]
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[[Category: estrogen receptor]]
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[[Category: Estrogen receptor]]
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[[Category: estrogen receptor beta]]
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[[Category: Estrogen receptor beta]]
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[[Category: nuclear receptor]]
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[[Category: Nuclear receptor]]
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[[Category: transcription factor]]
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[[Category: Transcription factor]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sat May 3 10:43:35 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 00:05:00 2008''
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Revision as of 07:43, 3 May 2008

Image:1u3q.gif

Template:STRUCTURE 1u3q

Crystal Structure of Estrogen Receptor beta complexed with CL-272


Overview

New diphenolic azoles as highly selective estrogen receptor-beta agonists are reported. The more potent and selective analogues of these series have comparable binding affinities for ERbeta as the natural ligand 17beta-estradiol but are >100-fold selective over ERalpha. Our design strategy not only followed a traditional SAR approach but also was supported by X-ray structures of ERbeta cocrystallized with various ligands as well as molecular modeling studies. These strategies enabled us to take advantage of a single conservative residue substitution in the ligand-binding pocket, ERalpha Met(421) --> ERbeta Ile(373), to optimize ERbeta selectivity. The 7-position-substituted benzoxazoles (Table 5) were the most selective ligands of both azole series, with ERB-041 (117) being >200-fold selective for ERbeta. The majority of ERbeta selective agonists tested that were at least approximately 50-fold selective displayed a consistent in vivo profile: they were inactive in several models of classic estrogen action (uterotrophic, osteopenia, and vasomotor instability models) and yet were active in the HLA-B27 transgenic rat model of inflammatory bowel disease. These data suggest that ERbeta-selective agonists are devoid of classic estrogenic effects and may offer a novel therapy to treat certain inflammatory conditions.

About this Structure

1U3Q is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.

Reference

Design and synthesis of aryl diphenolic azoles as potent and selective estrogen receptor-beta ligands., Malamas MS, Manas ES, McDevitt RE, Gunawan I, Xu ZB, Collini MD, Miller CP, Dinh T, Henderson RA, Keith JC Jr, Harris HA, J Med Chem. 2004 Oct 7;47(21):5021-40. PMID:15456246 Page seeded by OCA on Sat May 3 10:43:35 2008

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OCA

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