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2oah

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Revision as of 21:01, 12 November 2007 by OCA (Talk | contribs)
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Image:2oah.gif

2oah, resolution 1.80Å

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Crystal Structure of Human Beta Secretase Complexed with inhibitor

Overview

A series of low-molecular weight 2,6-diamino-isonicotinamide BACE-1, inhibitors containing an amine transition-state isostere were synthesized, and shown to be highly potent in both enzymatic and cell-based assays., These inhibitors contain a trans-S,S-methyl cyclopropane P(3) which bind, BACE-1 in a 10s-loop down conformation giving rise to highly potent, compounds with favorable molecular weight and moderate to high, susceptibility to P-glycoprotein (P-gp) efflux.

About this Structure

2OAH is a Single protein structure of sequence from Homo sapiens with QIN as ligand. Active as Memapsin 2, with EC number 3.4.23.46 Full crystallographic information is available from OCA.

Reference

Discovery and SAR of isonicotinamide BACE-1 inhibitors that bind beta-secretase in a N-terminal 10s-loop down conformation., Stauffer SR, Stanton MG, Gregro AR, Steinbeiser MA, Shaffer JR, Nantermet PG, Barrow JC, Rittle KE, Collusi D, Espeseth AS, Lai MT, Pietrak BL, Holloway MK, McGaughey GB, Munshi SK, Hochman JH, Simon AJ, Selnick HG, Graham SL, Vacca JP, Bioorg Med Chem Lett. 2007 Mar 15;17(6):1788-92. Epub 2006 Dec 21. PMID:17257835

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