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1u3s

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[[Image:1u3s.gif|left|200px]]<br /><applet load="1u3s" size="350" color="white" frame="true" align="right" spinBox="true"
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[[Image:1u3s.gif|left|200px]]
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caption="1u3s, resolution 2.50&Aring;" />
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'''Crystal Structure of Estrogen Receptor beta complexed with WAY-797'''<br />
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{{Structure
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|PDB= 1u3s |SIZE=350|CAPTION= <scene name='initialview01'>1u3s</scene>, resolution 2.50&Aring;
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|SITE=
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|LIGAND= <scene name='pdbligand=797:3-(6-HYDROXY-NAPHTHALEN-2-YL)-BENZO[D]ISOOXAZOL-6-OL'>797</scene>
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|ACTIVITY=
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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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'''Crystal Structure of Estrogen Receptor beta complexed with WAY-797'''
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==Overview==
==Overview==
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==About this Structure==
==About this Structure==
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1U3S is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens] with <scene name='pdbligand=797:'>797</scene> as [http://en.wikipedia.org/wiki/ligand ligand]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1U3S OCA].
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1U3S is a [[Single protein]] structure of sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1U3S OCA].
==Reference==
==Reference==
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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:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=15456246 15456246]
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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:[http://www.ncbi.nlm.nih.gov/pubmed/15456246 15456246]
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
[[Category: Single protein]]
[[Category: Single protein]]
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[[Category: transcription factor]]
[[Category: transcription factor]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 15:20:21 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 14:27:01 2008''

Revision as of 12:27, 20 March 2008

Image:1u3s.gif


PDB ID 1u3s

Drag the structure with the mouse to rotate
, resolution 2.50Å
Ligands:
Gene: ESR2, NR3A2, ESTRB (Homo sapiens)
Coordinates: save as pdb, mmCIF, xml



Crystal Structure of Estrogen Receptor beta complexed with WAY-797


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

1U3S 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 Thu Mar 20 14:27:01 2008

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