2ntr

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[[Image:2ntr.jpg|left|200px]]<br /><applet load="2ntr" size="350" color="white" frame="true" align="right" spinBox="true"
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[[Image:2ntr.jpg|left|200px]]
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caption="2ntr, resolution 1.80&Aring;" />
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'''Crystal structure of Human Bace-1 bound to inhibitor'''<br />
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{{Structure
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|PDB= 2ntr |SIZE=350|CAPTION= <scene name='initialview01'>2ntr</scene>, resolution 1.80&Aring;
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|SITE=
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|LIGAND= <scene name='pdbligand=L00:(2R)-2-(5-{3-chloro-6-((2-methoxyethyl){[(1S,2S)-2-methylcyclopropyl]methyl}amino)-2-[methyl(methylsulfonyl)amino]pyridin-4-yl}-1,3,4-oxadiazol-2-yl)-1-phenylpropan-2-amine'>L00</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 Human Bace-1 bound to inhibitor'''
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==Overview==
==Overview==
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==About this Structure==
==About this Structure==
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2NTR 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=L00:'>L00</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=2NTR OCA].
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2NTR 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=2NTR OCA].
==Reference==
==Reference==
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Beta-secretase (BACE-1) inhibitors: accounting for 10s loop flexibility using rigid active sites., McGaughey GB, Colussi D, Graham SL, Lai MT, Munshi SK, Nantermet PG, Pietrak B, Rajapakse HA, Selnick HG, Stauffer SR, Holloway MK, Bioorg Med Chem Lett. 2007 Feb 15;17(4):1117-21. Epub 2006 Nov 6. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=17112725 17112725]
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Beta-secretase (BACE-1) inhibitors: accounting for 10s loop flexibility using rigid active sites., McGaughey GB, Colussi D, Graham SL, Lai MT, Munshi SK, Nantermet PG, Pietrak B, Rajapakse HA, Selnick HG, Stauffer SR, Holloway MK, Bioorg Med Chem Lett. 2007 Feb 15;17(4):1117-21. Epub 2006 Nov 6. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/17112725 17112725]
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
[[Category: Memapsin 2]]
[[Category: Memapsin 2]]
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[[Category: hydrolase]]
[[Category: hydrolase]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 18:10:56 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 17:51:02 2008''

Revision as of 15:51, 20 March 2008

Image:2ntr.jpg


PDB ID 2ntr

Drag the structure with the mouse to rotate
, resolution 1.80Å
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 Human Bace-1 bound to inhibitor


Overview

BACE-1 is a flexible enzyme with experimentally determined motion in the flap region, the catalytic aspartates, and the 10s loop. Four in-house crystallographically determined complexes of tertiary carbinamine inhibitors revealed 10s loop motion in the S(3) pocket. These X-ray structures were used to correlate K(i) values, which span over five orders of magnitude, with the calculated interaction energy, using the Merck Molecular Force Field for a series of 19 tertiary carbinamine inhibitors.

About this Structure

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

Reference

Beta-secretase (BACE-1) inhibitors: accounting for 10s loop flexibility using rigid active sites., McGaughey GB, Colussi D, Graham SL, Lai MT, Munshi SK, Nantermet PG, Pietrak B, Rajapakse HA, Selnick HG, Stauffer SR, Holloway MK, Bioorg Med Chem Lett. 2007 Feb 15;17(4):1117-21. Epub 2006 Nov 6. PMID:17112725

Page seeded by OCA on Thu Mar 20 17:51:02 2008

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