7D2X

Crystal Structure of BACE1 in complex with N-{3-[(4R)-2-amino-4-(prop-1-yn-1-yl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide

Summary for 7D2X

• Entry DOI: 10.2210/pdb7d2x/pdb
• Descriptor: Beta-secretase 1, IODIDE ION, GLYCEROL, ... (5 entities in total)
• Functional Keywords: bace1, hydrolase
• Biological source: Homo sapiens (Human)
• Total number of polymer chains: 1
• Total formula weight: 47208.41

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: 2020-09-17, release date: 2021-03-31, Last modification date: 2023-11-29)

• 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 (2.45 Å)