2f3e

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{{STRUCTURE_2f3e| PDB=2f3e | SCENE= }}
{{STRUCTURE_2f3e| PDB=2f3e | SCENE= }}
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'''Crystal Structure of the Bace complex with AXQ093, a macrocyclic inhibitor'''
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===Crystal Structure of the Bace complex with AXQ093, a macrocyclic inhibitor===
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==Overview==
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Based on the X-ray cocrystal structure of the Tang-Ghosh heptapeptide inhibitor 1 (OM00-3), a series of macroheterocyclic analogues were designed and synthesized. Analogues containing dithia, dioxa, oxathia, and carbathia macrocycles were synthesized by methods relying on ring-closing olefin metathesis for the dioxa analogues and by alkylation of thiolates or bisthiolates for the others. Molecular modeling suggested that the incorporation of piperidine units appended to the macrocycles improved interactions through additional H-bonds and introduced further rigidity. These were synthesized in enantiomerically pure form using enzyme-catalyzed desymmetrization and diastereomer separation. Inhibitory activity on beta-site amyloid precursor protein cleaving enzyme (BACE) was observed with several macroheterocyclic inhibitors and structure-activity relationship (SAR) correlations were deduced. Cocrystal structures of two synthetic analogues revealed interesting and unexpected binding interactions.
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{{ABSTRACT_PUBMED_16854060}}
==About this Structure==
==About this Structure==
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[[Category: Macrocyclic peptidomimetic inhibitor]]
[[Category: Macrocyclic peptidomimetic inhibitor]]
[[Category: Memapsin2]]
[[Category: Memapsin2]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun May 4 03:24:58 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun Jul 27 20:45:51 2008''

Revision as of 17:46, 27 July 2008

Image:2f3e.png

Template:STRUCTURE 2f3e

Crystal Structure of the Bace complex with AXQ093, a macrocyclic inhibitor

Template:ABSTRACT PUBMED 16854060

About this Structure

2F3E is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.

Reference

Structure-based design and synthesis of macroheterocyclic peptidomimetic inhibitors of the aspartic protease beta-site amyloid precursor protein cleaving enzyme (BACE)., Hanessian S, Yang G, Rondeau JM, Neumann U, Betschart C, Tintelnot-Blomley M, J Med Chem. 2006 Jul 27;49(15):4544-67. PMID:16854060

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