2gd8: Difference between revisions

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[[Image:2gd8.jpg|left|200px]]
{{Seed}}
[[Image:2gd8.png|left|200px]]


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{{STRUCTURE_2gd8|  PDB=2gd8  |  SCENE=  }}  
{{STRUCTURE_2gd8|  PDB=2gd8  |  SCENE=  }}  


'''Crystal structure analysis of the human carbonic anhydrase II in complex with a 2-substituted estradiol bis-sulfamate'''
===Crystal structure analysis of the human carbonic anhydrase II in complex with a 2-substituted estradiol bis-sulfamate===




==Overview==
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The anticancer activities and SARs of estradiol-17-O-sulfamates and estradiol 3,17-O,O-bis-sulfamates (E2bisMATEs) as steroid sulfatase (STS) inhibitors and antiproliferative agents are discussed. Estradiol 3,17-O,O-bis-sulfamates 20 and 21, in contrast to the 17-O-monosulfamate 11, proved to be excellent STS inhibitors. 2-Substituted E2bisMATEs 21 and 23 additionally exhibited potent antiproliferative activity with mean graph midpoint values of 18-87 nM in the NCI 60-cell-line panel. 21 Exhibited antiangiogenic in vitro and in vivo activity in an early-stage Lewis lung model, and 23 dosed p.o. caused marked growth inhibition in a nude mouse xenograft tumor model. Modeling studies suggest that the E2bisMATEs and 2-MeOE2 share a common mode of binding to tubulin, though COMPARE analysis of activity profiles was negative. 21 was cocrystallized with carbonic anhydrase II, and X-ray crystallography revealed unexpected coordination of the 17-O-sulfamate of 21 to the active site zinc and a probable additional lower affinity binding site. 2-Substituted E2bisMATEs are attractive candidates for further development as multitargeted anticancer agents.
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{{ABSTRACT_PUBMED_17181151}}


==About this Structure==
==About this Structure==
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[[Category: Simone, G De.]]
[[Category: Simone, G De.]]
[[Category: Protein-inhibitor complex]]
[[Category: Protein-inhibitor complex]]
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun May  4 04:58:21 2008''
 
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun Jul 27 16:02:49 2008''

Revision as of 13:02, 27 July 2008

File:2gd8.png

Template:STRUCTURE 2gd8

Crystal structure analysis of the human carbonic anhydrase II in complex with a 2-substituted estradiol bis-sulfamate

Template:ABSTRACT PUBMED 17181151

About this Structure

2GD8 is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.

Reference

2-substituted estradiol bis-sulfamates, multitargeted antitumor agents: synthesis, in vitro SAR, protein crystallography, and in vivo activity., Leese MP, Leblond B, Smith A, Newman SP, Di Fiore A, De Simone G, Supuran CT, Purohit A, Reed MJ, Potter BV, J Med Chem. 2006 Dec 28;49(26):7683-96. PMID:17181151

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