Journal
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
Volume 17, Issue 4, Pages 1117-1121Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.bmcl.2006.11.003
Keywords
BACE; scoring functions; molecular mechanics; tertiary carbinamine inhibitors; molecular modeling
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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. (c) 2006 Elsevier Ltd. All rights reserved.
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