6WNY

Crystal structure of BACE1 in complex with (Z)-fluoro-olefin containing compound 15

Summary for 6WNY

• Entry DOI: 10.2210/pdb6wny/pdb
• Descriptor: Beta-secretase 1, 6-[(Z)-2-{3-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-1-fluoroethenyl]pyridine-3-carbonitrile, IODIDE ION, ... (4 entities in total)
• Functional Keywords: aspartic protease, amyloid precursor protein, app, alzheimer's disease, inhibitor, hydrolase, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• Biological source: Homo sapiens (Human)
• Total number of polymer chains: 1
• Total formula weight: 46698.70

Authors

Whittington, D.A. (deposition date: 2020-04-23, release date: 2020-06-03, Last modification date: 2024-04-03)

• Primary citation: Frohn, M.,Liu, L.,Siegmund, A.C.,Qian, W.,Amegadzie, A.,Chen, N.,Tan, H.,Hickman, D.,Wood, S.,Wen, P.H.,Bartberger, M.D.,Whittington, D.A.,Allen, J.R.,Bourbeau, M.P.; The development of a structurally distinct series of BACE1 inhibitors via the (Z)-fluoro-olefin amide bioisosteric replacement.; Bioorg.Med.Chem.Lett., 30:127240-127240, 2020; PubMed: 32527542; DOI: 10.1016/j.bmcl.2020.127240

Experimental method

X-RAY DIFFRACTION (1.86 Å)