4B00

Design and Synthesis of BACE1 Inhibitors with In Vivo Brain Reduction of beta-Amyloid Peptides (COMPOUND (R)-41)

Summary for 4B00

• Entry DOI: 10.2210/pdb4b00/pdb
• Related: 1FKN 1M4H 1PY1 1SGZ 1TQF 1UJJ 1UJK 1W50 1W51 1XN2 1XN3 1XS7 1YM2 1YM4 2B8L 2B8V 2FDP 2VA5 2VA6 2VA7 2VIE 2VIJ 2VIY 2VIZ 2VJ6 2VJ7 2VJ9 2VKM 2VNM 2VNN 2WEZ 2WF0 2WF1 2WF2 2WF3 2WF4 2WJO 2XFI 2XFJ 2XFK 4ACU 4ACX 4AZY 4B05
• Descriptor: BETA-SECRETASE 1, ACETATE ION, 5-{(1R)-3-amino-4-fluoro-1-[3-(5-prop-1-yn-1-ylpyridin-3-yl)phenyl]-1H-isoindol-1-yl}-1-ethyl-3-methylpyridin-2(1H)-one, ... (4 entities in total)
• Functional Keywords: hydrolase, aminoisoindole, alzheimer's disease
• Biological source: HOMO SAPIENS (HUMAN)
• Cellular location: Membrane; Single-pass type I membrane protein: P56817
• Total number of polymer chains: 1
• Total formula weight: 46535.17

Authors

Swahn, B.M.,Kolmodin, K.,Karlstrom, S.,von Berg, S.,Soderman, P.,Holenz, J.,Berg, S.,Lindstrom, J.,Sundstrom, M.,Turek, D.,Kihlstrom, J.,Slivo, C.,Andersson, L.,Pyring, D.,Ohberg, L.,Kers, A.,Bogar, K.,Bergh, M.,Olsson, L.L.,Janson, J.,Eketjall, S.,Georgievska, B.,Jeppsson, F.,Falting, J. (deposition date: 2012-06-27, release date: 2012-10-17, Last modification date: 2023-12-20)

• Primary citation: Swahn, B.M.,Kolmodin, K.,Karlstrom, S.,von Berg, S.,Soderman, P.,Holenz, J.,Berg, S.,Lindstrom, J.,Sundstrom, M.,Turek, D.,Kihlstrom, J.,Slivo, C.,Andersson, L.,Pyring, D.,Rotticci, D.,Ohberg, L.,Kers, A.,Bogar, K.,von Kieseritzky, F.,Bergh, M.,Olsson, L.L.,Janson, J.,Eketjall, S.,Georgievska, B.,Jeppsson, F.,Falting, J.; Design and synthesis of beta-site amyloid precursor protein cleaving enzyme (BACE1) inhibitors with in vivo brain reduction of beta-amyloid peptides.; J. Med. Chem., 55:9346-9361, 2012; PubMed: 22924815; DOI: 10.1021/jm3009025

Experimental method

X-RAY DIFFRACTION (1.83 Å)