1ym2

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[[Image:1ym2.gif|left|200px]]
[[Image:1ym2.gif|left|200px]]
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{{Structure
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<!--
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|PDB= 1ym2 |SIZE=350|CAPTION= <scene name='initialview01'>1ym2</scene>, resolution 2.05&Aring;
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The line below this paragraph, containing "STRUCTURE_1ym2", creates the "Structure Box" on the page.
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|SITE=
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You may change the PDB parameter (which sets the PDB file loaded into the applet)
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|LIGAND= <scene name='pdbligand=AUA:(1R,2R)-2-{(1S,2S)-2-[(S)-2-((S)-2-ACETYLAMINO-4-METHYL-PENTANOYLAMINO)-4-METHYLSULFANYL-BUTYRYLAMINO]-1-HYDROXY-4-METHYL-PENTYL}-4-OXO-CYCLOPENTANECARBOXYLIC+ACID+((S)-1-BUTYLCARBAMOYL-2-METHYL-PROPYL)-AMIDE'>AUA</scene>
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or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
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|ACTIVITY= <span class='plainlinks'>[http://en.wikipedia.org/wiki/Memapsin_2 Memapsin 2], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.23.46 3.4.23.46] </span>
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or leave the SCENE parameter empty for the default display.
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|GENE=
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-->
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|DOMAIN=
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{{STRUCTURE_1ym2| PDB=1ym2 | SCENE= }}
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|RELATEDENTRY=[[1ym4|1YM4]]
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|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=1ym2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1ym2 OCA], [http://www.ebi.ac.uk/pdbsum/1ym2 PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=1ym2 RCSB]</span>
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}}
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'''Crystal structure of human beta secretase complexed with NVP-AUR200'''
'''Crystal structure of human beta secretase complexed with NVP-AUR200'''
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[[Category: Yang, G.]]
[[Category: Yang, G.]]
[[Category: Yun, H.]]
[[Category: Yun, H.]]
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[[Category: alzheimer's disease]]
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[[Category: Alzheimer's disease]]
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[[Category: aspartic protease]]
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[[Category: Aspartic protease]]
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[[Category: beta-secretase]]
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[[Category: Beta-secretase]]
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[[Category: memapsin2]]
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[[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 Mon Mar 31 01:12:37 2008''
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Revision as of 13:29, 3 May 2008

Image:1ym2.gif

Template:STRUCTURE 1ym2

Crystal structure of human beta secretase complexed with NVP-AUR200


Overview

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.

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 Page seeded by OCA on Sat May 3 16:29:46 2008

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OCA

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