2ntr

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[[Image:2ntr.jpg|left|200px]]
[[Image:2ntr.jpg|left|200px]]
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{{Structure
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<!--
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|PDB= 2ntr |SIZE=350|CAPTION= <scene name='initialview01'>2ntr</scene>, resolution 1.80&Aring;
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The line below this paragraph, containing "STRUCTURE_2ntr", 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=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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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= 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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|DOMAIN=
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{{STRUCTURE_2ntr| PDB=2ntr | SCENE= }}
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|RELATEDENTRY=[[1tqf|1TQF]], [[2b8v|2B8V]], [[2irz|2IRZ]], [[2is0|2IS0]]
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|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2ntr FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2ntr OCA], [http://www.ebi.ac.uk/pdbsum/2ntr PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2ntr RCSB]</span>
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}}
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'''Crystal structure of Human Bace-1 bound to inhibitor'''
'''Crystal structure of Human Bace-1 bound to inhibitor'''
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[[Category: Single protein]]
[[Category: Single protein]]
[[Category: Munshi, S.]]
[[Category: Munshi, S.]]
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[[Category: aspartyl protease]]
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[[Category: Aspartyl protease]]
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[[Category: bace]]
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[[Category: Bace]]
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[[Category: hydrolase]]
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[[Category: Hydrolase]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun May 4 09:54:05 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 04:08:15 2008''
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Revision as of 06:54, 4 May 2008

Image:2ntr.jpg

Template:STRUCTURE 2ntr

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 Sun May 4 09:54:05 2008

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OCA

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