2ntr

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Image:2ntr.jpg

2ntr, resolution 1.80Å

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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 with as ligand. Active as Memapsin 2, with EC number 3.4.23.46 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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