3CIB

Structure of BACE Bound to SCH727596

Summary for 3CIB

• Entry DOI: 10.2210/pdb3cib/pdb
• Related: 2QK5 2QKJ 2QMD 3CIC 3CID
• Descriptor: Beta-secretase 1, N'-[(1S,2R)-2-[(2R,4S)-4-benzylpiperidin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide, D(-)-TARTARIC ACID, ... (4 entities in total)
• Functional Keywords: bace1, aspartyl protease, hydrolase
• Biological source: Homo sapiens (human)
• Cellular location: Membrane; Single-pass type I membrane protein: P56817
• Total number of polymer chains: 2
• Total formula weight: 88363.61

Authors

Strickland, C.,Cumming, J. (deposition date: 2008-03-11, release date: 2008-06-10, Last modification date: 2024-11-06)

Primary citation

Cumming, J.N.,Le, T.X.,Babu, S.,Carroll, C.,Chen, X.,Favreau, L.,Gaspari, P.,Guo, T.,Hobbs, D.W.,Huang, Y.,Iserloh, U.,Kennedy, M.E.,Kuvelkar, R.,Li, G.,Lowrie, J.,McHugh, N.A.,Ozgur, L.,Pan, J.,Parker, E.M.,Saionz, K.,Stamford, A.W.,Strickland, C.,Tadesse, D.,Voigt, J.,Wang, L.,Wu, Y.,Zhang, L.,Zhang, Q.
Rational design of novel, potent piperazinone and imidazolidinone BACE1 inhibitors
Bioorg.Med.Chem.Lett., 18:3236-3241, 2008

PubMed Abstract: Guided by structure-based design, we synthesized two novel series of potent inhibitors of BACE1 and generated extensive SAR around both the prime and non-prime side binding pockets. The key feature of both series is a cyclic amine motif specifically crafted to achieve interactions with both the flap and with the S2' pocket.

PubMed: 18468890
DOI: 10.1016/j.bmcl.2008.04.050

Experimental method

X-RAY DIFFRACTION (1.72 Å)