7D5U

BACE2 xaperone complex with N-{3-[(9S)-7-amino-2,2-difluoro-9-(prop-1-yn-1-yl)-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide

Summary for 7D5U

• Entry DOI: 10.2210/pdb7d5u/pdb
• Descriptor: Beta-secretase 2, xaperone, N-[3-[(9S)-7-azanyl-2,2-bis(fluoranyl)-9-prop-1-ynyl-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide, ... (4 entities in total)
• Functional Keywords: bace2, hydrolase, hydrolase-immune system complex, hydrolase/immune system
• Biological source: Homo sapiens (Human); More
• Total number of polymer chains: 2
• Total formula weight: 54665.25

Authors

Fujimoto, K.,Yoshida, S.,Tadano, G.,Asada, N.,Fuchino, K.,Suzuki, S.,Matsuoka, E.,Yamamoto, T.,Yamamoto, S.,Ando, S.,Kanegawa, N.,Tonomura, Y.,Ito, H.,Moechars, D.,Rombouts, F.J.R.,Gijsen, H.J.M.,Kusakabe, K.I. (deposition date: 2020-09-28, release date: 2021-03-31, Last modification date: 2021-04-07)

• Primary citation: Fujimoto, K.,Yoshida, S.,Tadano, G.,Asada, N.,Fuchino, K.,Suzuki, S.,Matsuoka, E.,Yamamoto, T.,Yamamoto, S.,Ando, S.,Kanegawa, N.,Tonomura, Y.,Ito, H.,Moechars, D.,Rombouts, F.J.R.,Gijsen, H.J.M.,Kusakabe, K.I.; Structure-Based Approaches to Improving Selectivity through Utilizing Explicit Water Molecules: Discovery of Selective beta-Secretase (BACE1) Inhibitors over BACE2.; J.Med.Chem., 64:3075-3085, 2021; PubMed: 33719429; DOI: 10.1021/acs.jmedchem.0c01858

Experimental method

X-RAY DIFFRACTION (2.04 Å)