2qe4

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[[Image:2qe4.jpg|left|200px]]<br /><applet load="2qe4" size="350" color="white" frame="true" align="right" spinBox="true"
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[[Image:2qe4.jpg|left|200px]]
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caption="2qe4, resolution 2.40&Aring;" />
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'''Estrogen receptor alpha ligand-binding domain in complex with a benzopyran agonist'''<br />
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{{Structure
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|PDB= 2qe4 |SIZE=350|CAPTION= <scene name='initialview01'>2qe4</scene>, resolution 2.40&Aring;
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|SITE=
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|LIGAND= <scene name='pdbligand=JJ3:(3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-6-(METHOXYMETHYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL'>JJ3</scene>
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|ACTIVITY=
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|GENE= ESR1, ESR, NR3A1 ([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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'''Estrogen receptor alpha ligand-binding domain in complex with a benzopyran agonist'''
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==Overview==
==Overview==
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==About this Structure==
==About this Structure==
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2QE4 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=JJ3:'>JJ3</scene> as [http://en.wikipedia.org/wiki/ligand ligand]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2QE4 OCA].
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2QE4 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=2QE4 OCA].
==Reference==
==Reference==
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Benzopyrans as selective estrogen receptor beta agonists (SERBAs). Part 4: functionalization of the benzopyran A-ring., Norman BH, Richardson TI, Dodge JA, Pfeifer LA, Durst GL, Wang Y, Durbin JD, Krishnan V, Dinn SR, Liu S, Reilly JE, Ryter KT, Bioorg Med Chem Lett. 2007 Sep 15;17(18):5082-5. Epub 2007 Jul 13. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=17662603 17662603]
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Benzopyrans as selective estrogen receptor beta agonists (SERBAs). Part 4: functionalization of the benzopyran A-ring., Norman BH, Richardson TI, Dodge JA, Pfeifer LA, Durst GL, Wang Y, Durbin JD, Krishnan V, Dinn SR, Liu S, Reilly JE, Ryter KT, Bioorg Med Chem Lett. 2007 Sep 15;17(18):5082-5. Epub 2007 Jul 13. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/17662603 17662603]
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
[[Category: Single protein]]
[[Category: Single protein]]
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[[Category: zinc-finger]]
[[Category: zinc-finger]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 18:38:29 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 18:24:50 2008''

Revision as of 16:24, 20 March 2008

Image:2qe4.jpg


PDB ID 2qe4

Drag the structure with the mouse to rotate
, resolution 2.40Å
Ligands:
Gene: ESR1, ESR, NR3A1 (Homo sapiens)
Coordinates: save as pdb, mmCIF, xml



Estrogen receptor alpha ligand-binding domain in complex with a benzopyran agonist


Contents

Overview

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.

Disease

Known diseases associated with this structure: Atherosclerosis, susceptibility to OMIM:[133430], Breast cancer OMIM:[133430], Estrogen resistance OMIM:[133430], HDL response to hormone replacement, augmented OMIM:[133430], Migraine, susceptibility to OMIM:[133430], Myocardial infarction, susceptibility to OMIM:[133430]

About this Structure

2QE4 is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.

Reference

Benzopyrans as selective estrogen receptor beta agonists (SERBAs). Part 4: functionalization of the benzopyran A-ring., Norman BH, Richardson TI, Dodge JA, Pfeifer LA, Durst GL, Wang Y, Durbin JD, Krishnan V, Dinn SR, Liu S, Reilly JE, Ryter KT, Bioorg Med Chem Lett. 2007 Sep 15;17(18):5082-5. Epub 2007 Jul 13. PMID:17662603

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