2q15
From Proteopedia
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Structure of BACE complexed to compound 3a
Overview
A new aspartic protease inhibitory chemotype bearing a, 2-amino-3,4-dihydroquinazoline ring was identified by high-throughput, screening for the inhibition of BACE-1. X-ray crystallography revealed, that the exocyclic amino group participated in a hydrogen bonding array, with the two catalytic aspartic acids of BACE-1 (Asp(32), Asp(228))., BACE-1 inhibitory potency was increased (0.9 microM to 11 nM K(i)) by, substitution into the unoccupied S(1)' pocket.
About this Structure
2Q15 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
2-Amino-3,4-dihydroquinazolines as inhibitors of BACE-1 (beta-Site APP cleaving enzyme): Use of structure based design to convert a micromolar hit into a nanomolar lead., Baxter EW, Conway KA, Kennis L, Bischoff F, Mercken MH, Winter HL, Reynolds CH, Tounge BA, Luo C, Scott MK, Huang Y, Braeken M, Pieters SM, Berthelot DJ, Masure S, Bruinzeel WD, Jordan AD, Parker MH, Boyd RE, Qu J, Alexander RS, Brenneman DE, Reitz AB, J Med Chem. 2007 Sep 6;50(18):4261-4. Epub 2007 Aug 8. PMID:17685503
Page seeded by OCA on Wed Jan 23 12:34:06 2008
