2ra0

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{{STRUCTURE_2ra0| PDB=2ra0 | SCENE= }}
{{STRUCTURE_2ra0| PDB=2ra0 | SCENE= }}
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'''X-ray Structure of FXa in complex with 7-fluoroindazole'''
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===X-ray Structure of FXa in complex with 7-fluoroindazole===
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==Overview==
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We have developed a novel series of potent and selective factor Xa inhibitors that employ a key 7-fluoroindazolyl moiety. The 7-fluoro group on the indazole scaffold replaces the carbonyl group of an amide that is found in previously reported factor Xa inhibitors. The structure of a factor Xa cocrystal containing 7-fluoroindazole 51a showed the 7-fluoro atom hydrogen-bonding with the N-H of Gly216 (2.9 A) in the peptide backbone. Thus, the 7-fluoroindazolyl moiety not only occupied the same space as the carbonyl group of an amide found in prior factor Xa inhibitors but also maintained a hydrogen bond interaction with the protein's beta-sheet domain. The structure-activity relationship for this series was consistent with this finding, as the factor Xa inhibitory potencies were about 60-fold greater (DeltaDelta G approximately 2.4 kcal/mol) for the 7-fluoroindazoles 25a and 25c versus the corresponding indazoles 25b and 25d. Highly convergent synthesis of these factor Xa inhibitors is also described.
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{{ABSTRACT_PUBMED_18159923}}
==Disease==
==Disease==
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[[Category: Serine protease]]
[[Category: Serine protease]]
[[Category: Zymogen]]
[[Category: Zymogen]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun May 4 16:30:42 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Jul 28 13:01:23 2008''

Revision as of 10:01, 28 July 2008

Image:2ra0.png

Template:STRUCTURE 2ra0

Contents

X-ray Structure of FXa in complex with 7-fluoroindazole

Template:ABSTRACT PUBMED 18159923

Disease

Known disease associated with this structure: Factor X deficiency OMIM:[227600]

About this Structure

2RA0 is a Protein complex structure of sequences from Homo sapiens. Full crystallographic information is available from OCA.

Reference

7-fluoroindazoles as potent and selective inhibitors of factor Xa., Lee YK, Parks DJ, Lu T, Thieu TV, Markotan T, Pan W, McComsey DF, Milkiewicz KL, Crysler CS, Ninan N, Abad MC, Giardino EC, Maryanoff BE, Damiano BP, Player MR, J Med Chem. 2008 Jan 24;51(2):282-97. Epub 2007 Dec 27. PMID:18159923

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