5DQC

Co-crystal of BACE1 with compound 0211

Summary for 5DQC

• Entry DOI: 10.2210/pdb5dqc/pdb
• Descriptor: Beta-secretase 1, N-[(2S,3R)-3-hydroxy-4-({(2S,3S)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (3 entities in total)
• Functional Keywords: b-secretase, inhibitor, alzheimer's disease, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• Biological source: Homo sapiens (Human)
• Cellular location: Membrane; Single-pass type I membrane protein: P56817
• Total number of polymer chains: 3
• Total formula weight: 132365.49

Authors

Ghosh, A.K.,Bhavanam, S.R.,Yen, T.-C.,Cardenas, E.L.,Rao, K.V.,Downs, D.,Huang, X.,Tang, J.,Mescar, A.D. (deposition date: 2015-09-14, release date: 2016-02-17, Last modification date: 2016-07-13)

• Primary citation: Ghosh, A.K.,Reddy, B.S.,Yen, Y.C.,Cardenas, E.,Rao, K.V.,Downs, D.,Huang, X.,Tang, J.,Mesecar, A.D.; Design of Potent and Highly Selective Inhibitors for Human beta-Secretase 2 (Memapsin 1), a Target for Type 2 Diabetes.; Chem Sci, 7:3117-3122, 2016; PubMed: 27347366; DOI: 10.1039/C5SC03718B

Experimental method

X-RAY DIFFRACTION (2.4651 Å)