کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1378289 | 981997 | 2007 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
β-Secretase (BACE-1) inhibitors: Accounting for 10s loop flexibility using rigid active sites
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
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 S3 pocket. These X-ray structures were used to correlate Ki 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.
BACE-1 crystal structures demonstrating 10s loop motion were used to correlate Ki values from a series of tertiary carbinamine inhibitors with an empirical scoring function.Figure optionsDownload as PowerPoint slide
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Bioorganic & Medicinal Chemistry Letters - Volume 17, Issue 4, 15 February 2007, Pages 1117–1121
Journal: Bioorganic & Medicinal Chemistry Letters - Volume 17, Issue 4, 15 February 2007, Pages 1117–1121
نویسندگان
Georgia B. McGaughey, Dennis Colussi, Samuel L. Graham, Ming-Tain Lai, Sanjeev K. Munshi, Philippe G. Nantermet, Beth Pietrak, Hemaka A. Rajapakse, Harold G. Selnick, Shaun R. Stauffer, M. Katharine Holloway,