2g94

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[[Image:2g94.gif|left|200px]]<br /><applet load="2g94" size="350" color="white" frame="true" align="right" spinBox="true"
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[[Image:2g94.gif|left|200px]]
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caption="2g94, resolution 1.86&Aring;" />
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'''Crystal structure of beta-secretase bound to a potent and highly selective inhibitor.'''<br />
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{{Structure
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|PDB= 2g94 |SIZE=350|CAPTION= <scene name='initialview01'>2g94</scene>, resolution 1.86&Aring;
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|SITE=
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|LIGAND= <scene name='pdbligand=ZPQ:N~2~-[(2R,4S,5S)-5-{[N-{[(3,5-DIMETHYL-1H-PYRAZOL-1-YL)METHOXY]CARBONYL}-3-(METHYLSULFONYL)-L-ALANYL]AMINO}-4-HYDROXY-2,7-DIMETHYLOCTANOYL]-N-ISOBUTYL-L-VALINAMIDE'>ZPQ</scene>
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|ACTIVITY= [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]
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|GENE= BACE1, BACE ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens])
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}}
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'''Crystal structure of beta-secretase bound to a potent and highly selective inhibitor.'''
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==Overview==
==Overview==
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==About this Structure==
==About this Structure==
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2G94 is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens] with <scene name='pdbligand=ZPQ:'>ZPQ</scene> as [http://en.wikipedia.org/wiki/ligand ligand]. Active as [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] Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2G94 OCA].
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2G94 is a [[Single protein]] structure of sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2G94 OCA].
==Reference==
==Reference==
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Design, synthesis and X-ray structure of protein-ligand complexes: important insight into selectivity of memapsin 2 (beta-secretase) inhibitors., Ghosh AK, Kumaragurubaran N, Hong L, Lei H, Hussain KA, Liu CF, Devasamudram T, Weerasena V, Turner R, Koelsch G, Bilcer G, Tang J, J Am Chem Soc. 2006 Apr 26;128(16):5310-1. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=16620080 16620080]
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Design, synthesis and X-ray structure of protein-ligand complexes: important insight into selectivity of memapsin 2 (beta-secretase) inhibitors., Ghosh AK, Kumaragurubaran N, Hong L, Lei H, Hussain KA, Liu CF, Devasamudram T, Weerasena V, Turner R, Koelsch G, Bilcer G, Tang J, J Am Chem Soc. 2006 Apr 26;128(16):5310-1. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/16620080 16620080]
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
[[Category: Memapsin 2]]
[[Category: Memapsin 2]]
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[[Category: protease inhibitor]]
[[Category: protease inhibitor]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 17:29:22 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 17:01:51 2008''

Revision as of 15:01, 20 March 2008

Image:2g94.gif


PDB ID 2g94

Drag the structure with the mouse to rotate
, resolution 1.86Å
Ligands:
Gene: BACE1, BACE (Homo sapiens)
Activity: Memapsin 2, with EC number 3.4.23.46
Coordinates: save as pdb, mmCIF, xml



Crystal structure of beta-secretase bound to a potent and highly selective inhibitor.


Overview

Structure-based design, synthesis, and X-ray structure of protein-ligand complexes of memapsin 2 are described. The inhibitors are designed specifically to interact with S2- and S3-active site residues to provide selectivity over memapsin 1 and cathepsin D. Inhibitor 6 has exhibited exceedingly potent inhibitory activity against memapsin 2 and selectivity over memapsin 1 (>3800-fold) and cathepsin D (>2500-fold). A protein-ligand crystal structure revealed cooperative interactions in the S2- and S3-active sites of memapsin 2. These interactions may serve as an important guide to design selectivity over memapsin 1 and cathepsin D.

About this Structure

2G94 is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.

Reference

Design, synthesis and X-ray structure of protein-ligand complexes: important insight into selectivity of memapsin 2 (beta-secretase) inhibitors., Ghosh AK, Kumaragurubaran N, Hong L, Lei H, Hussain KA, Liu CF, Devasamudram T, Weerasena V, Turner R, Koelsch G, Bilcer G, Tang J, J Am Chem Soc. 2006 Apr 26;128(16):5310-1. PMID:16620080

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