5YGX

Structure of BACE1 in complex with N-(3-((4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl)-4-fluorophenyl)-5-(fluoromethoxy)pyrazine-2-carboxamide

Summary for 5YGX

Entry DOI	10.2210/pdb5ygx/pdb
Descriptor	Beta-secretase 1, IODIDE ION, GLYCEROL, ... (6 entities in total)
Functional Keywords	beta secretase, hydrolase-inhibitor complex, hydrolase/inhibitor
Biological source	Homo sapiens (Human)
Total number of polymer chains	1
Total formula weight	47644.82
Authors	Nakahara, K.,Fuchino, K.,Komano, K.,Asada, N.,Tadano, G.,Hasegawa, T.,Yamamoto, T.,Sako, Y.,Ogawa, M.,Unemura, C.,Hosono, M.,Sakaguchi, G.,Ando, S.,Ohnishi, S.,Kido, Y.,Fukushima, T.,Dhuyvetter, D.,Borghys, H.,Gijsen, H.,Yamano, Y.,Iso, Y.,Kusakabe, K. (deposition date: 2017-09-27, release date: 2018-08-08, Last modification date: 2023-11-22)
Primary citation	Nakahara, K.,Fuchino, K.,Komano, K.,Asada, N.,Tadano, G.,Hasegawa, T.,Yamamoto, T.,Sako, Y.,Ogawa, M.,Unemura, C.,Hosono, M.,Ito, H.,Sakaguchi, G.,Ando, S.,Ohnishi, S.,Kido, Y.,Fukushima, T.,Dhuyvetter, D.,Borghys, H.,Gijsen, H.J.M.,Yamano, Y.,Iso, Y.,Kusakabe, K.I. Discovery of Potent and Centrally Active 6-Substituted 5-Fluoro-1,3-dihydro-oxazine beta-Secretase (BACE1) Inhibitors via Active Conformation Stabilization J. Med. Chem., 61:5525-5546, 2018 Cited by PubMed: 29775538 DOI: 10.1021/acs.jmedchem.8b00011 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.2 Å)

Structure validation