2ntr

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{{STRUCTURE_2ntr| PDB=2ntr | SCENE= }}
{{STRUCTURE_2ntr| PDB=2ntr | SCENE= }}
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'''Crystal structure of Human Bace-1 bound to inhibitor'''
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===Crystal structure of Human Bace-1 bound to inhibitor===
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==Overview==
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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.
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{{ABSTRACT_PUBMED_17112725}}
==About this Structure==
==About this Structure==
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[[Category: Bace]]
[[Category: Bace]]
[[Category: Hydrolase]]
[[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 Jul 28 09:16:02 2008''

Revision as of 06:16, 28 July 2008

Image:2ntr.png

Template:STRUCTURE 2ntr

Crystal structure of Human Bace-1 bound to inhibitor

Template:ABSTRACT PUBMED 17112725

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

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