2qtu

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|PDB= 2qtu |SIZE=350|CAPTION= <scene name='initialview01'>2qtu</scene>, resolution 2.53&Aring;
|PDB= 2qtu |SIZE=350|CAPTION= <scene name='initialview01'>2qtu</scene>, resolution 2.53&Aring;
|SITE=
|SITE=
-
|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>
+
|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>
|ACTIVITY=
|ACTIVITY=
|GENE= ESR2, ESTRB, NR3A2 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens])
|GENE= ESR2, ESTRB, NR3A2 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens])
 +
|DOMAIN=
 +
|RELATEDENTRY=[[2i0g|2I0G]], [[2jj3|2JJ3]], [[2z4b|2Z4B]]
 +
|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2qtu FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2qtu OCA], [http://www.ebi.ac.uk/pdbsum/2qtu PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2qtu RCSB]</span>
}}
}}
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[[Category: Richardson, T I.]]
[[Category: Richardson, T I.]]
[[Category: Wang, Y.]]
[[Category: Wang, Y.]]
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[[Category: 3AS]]
 
[[Category: alternative splicing]]
[[Category: alternative splicing]]
[[Category: dna-binding]]
[[Category: dna-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 Mar 20 18:29:31 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 04:53:12 2008''

Revision as of 01:53, 31 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)
Related: 2I0G, 2JJ3, 2Z4B


Resources: FirstGlance, OCA, PDBsum, RCSB
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

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