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2qtu

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[[Image:2qtu.gif|left|200px]]<br /><applet load="2qtu" size="350" color="white" frame="true" align="right" spinBox="true"
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[[Image:2qtu.gif|left|200px]]
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caption="2qtu, resolution 2.53&Aring;" />
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'''Estrogen receptor beta ligand-binding domain complexed to a benzopyran ligand'''<br />
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{{Structure
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|PDB= 2qtu |SIZE=350|CAPTION= <scene name='initialview01'>2qtu</scene>, resolution 2.53&Aring;
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|SITE=
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|LIGAND= <scene name='pdbligand=3AS:(3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol'>3AS</scene>
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|ACTIVITY=
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|GENE= ESR2, ESTRB, NR3A2 ([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 beta ligand-binding domain complexed to a benzopyran ligand'''
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==Overview==
==Overview==
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==About this Structure==
==About this Structure==
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2QTU 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=3AS:'>3AS</scene> as [http://en.wikipedia.org/wiki/ligand ligand]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2QTU OCA].
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2QTU 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=2QTU OCA].
==Reference==
==Reference==
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Benzopyrans as selective estrogen receptor beta agonists (SERBAs). Part 5: Combined A- and C-ring structure-activity relationship studies., Richardson TI, Dodge JA, Wang Y, Durbin JD, Krishnan V, Norman BH, Bioorg Med Chem Lett. 2007 Oct 15;17(20):5563-6. Epub 2007 Aug 11. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=17804226 17804226]
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Benzopyrans as selective estrogen receptor beta agonists (SERBAs). Part 5: Combined A- and C-ring structure-activity relationship studies., Richardson TI, Dodge JA, Wang Y, Durbin JD, Krishnan V, Norman BH, Bioorg Med Chem Lett. 2007 Oct 15;17(20):5563-6. Epub 2007 Aug 11. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/17804226 17804226]
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
[[Category: Single protein]]
[[Category: Single protein]]
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[[Category: alternative splicing]]
[[Category: alternative splicing]]
[[Category: dna-binding]]
[[Category: dna-binding]]
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[[Category: ligand-binding domain ]]
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[[Category: ligand-binding domain]]
[[Category: lipid-binding]]
[[Category: lipid-binding]]
[[Category: metal-binding]]
[[Category: metal-binding]]
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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 18:42:13 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 18:29:31 2008''

Revision as of 16:29, 20 March 2008

Image:2qtu.gif


PDB ID 2qtu

Drag the structure with the mouse to rotate
, resolution 2.53Å
Ligands:
Gene: ESR2, ESTRB, NR3A2 (Homo sapiens)
Coordinates: save as pdb, mmCIF, xml



Estrogen receptor beta ligand-binding domain complexed to a benzopyran ligand


Overview

Benzopyrans are selective estrogen receptor (ER) beta agonists (SERBAs), which bind the ER subtypes alpha and beta in opposite orientations. Here we describe the synthesis of a late stage intermediate that allowed us to combine A-ring and C-ring modifications and carry out simultaneous SAR studies at both positions. Modification of both positions proved additive, maintaining affinity and improving ERbeta selectivity up to 83-fold. An X-ray cocrystal structure confirms the previously observed binding mode in ERbeta.

About this Structure

2QTU 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 5: Combined A- and C-ring structure-activity relationship studies., Richardson TI, Dodge JA, Wang Y, Durbin JD, Krishnan V, Norman BH, Bioorg Med Chem Lett. 2007 Oct 15;17(20):5563-6. Epub 2007 Aug 11. PMID:17804226

Page seeded by OCA on Thu Mar 20 18:29:31 2008

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