1ym2

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[[Image:1ym2.gif|left|200px]]
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{{STRUCTURE_1ym2| PDB=1ym2 | SCENE= }}
{{STRUCTURE_1ym2| PDB=1ym2 | SCENE= }}
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'''Crystal structure of human beta secretase complexed with NVP-AUR200'''
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===Crystal structure of human beta secretase complexed with NVP-AUR200===
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==Overview==
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Molecular modeling based on the X-ray crystal structure of the Tang-Ghosh heptapeptide inhibitor 1 (OM99-2) of BACE led to the design and synthesis of a series of constrained P(1)' analogues. A cyclopentane ring was incorporated in 1 spanning the P(1)' Ala methyl group and the adjacent methylene carbon atom of the chain. Progressive truncation at the P(2)'-P(4)' sites led to a potent truncated analogue 5 with good selectivity over Cathepsin D. Using the same backbone replacement concept, a series of cyclopentane, cyclopentanone, tetrahydrofuran, pyrrolidine, and pyrrolidinone analogues were synthesized with considerable variation at the P and P' sites. The cyclopentanone and 2-pyrrolidinone analogues 45 and 57 showed low nM BACE inhibition. X-ray cocrystal structures of two analogues 5 and 45 revealed excellent convergence with the original inhibitor 1 structure while providing new insights into other interactions which could be exploited for future modifications.
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The line below this paragraph, {{ABSTRACT_PUBMED_16078837}}, adds the Publication Abstract to the page
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(as it appears on PubMed at http://www.pubmed.gov), where 16078837 is the PubMed ID number.
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{{ABSTRACT_PUBMED_16078837}}
==About this Structure==
==About this Structure==
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[[Category: Beta-secretase]]
[[Category: Beta-secretase]]
[[Category: Memapsin2]]
[[Category: Memapsin2]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sat May 3 16:29:46 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun Jul 27 17:24:50 2008''

Revision as of 14:24, 27 July 2008

Image:1ym2.png

Template:STRUCTURE 1ym2

Crystal structure of human beta secretase complexed with NVP-AUR200

Template:ABSTRACT PUBMED 16078837

About this Structure

1YM2 is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.

Reference

Structure-based design, synthesis, and memapsin 2 (BACE) inhibitory activity of carbocyclic and heterocyclic peptidomimetics., Hanessian S, Yun H, Hou Y, Yang G, Bayrakdarian M, Therrien E, Moitessier N, Roggo S, Veenstra S, Tintelnot-Blomley M, Rondeau JM, Ostermeier C, Strauss A, Ramage P, Paganetti P, Neumann U, Betschart C, J Med Chem. 2005 Aug 11;48(16):5175-90. PMID:16078837

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