6JT3

Crystal Structure of BACE1 in complex with N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-5-(fluoromethoxy)pyrazine-2-carboxamide

Summary for 6JT3

Entry DOI	10.2210/pdb6jt3/pdb
Descriptor	Beta-secretase 1, IODIDE ION, GLYCEROL, ... (6 entities in total)
Functional Keywords	gs-hbace1(43-454), hydrolase
Biological source	Homo sapiens (Human)
Total number of polymer chains	1
Total formula weight	47242.51
Authors	Tadano, G.,Komano, K.,Yoshida, S.,Suzuki, S.,Nakahara, K.,Fuchino, K.,Fujimoto, K.,Matsuoka, E.,Yamamoto, T.,Asada, N.,Ito, H.,Sakaguchi, G.,Kanegawa, N.,Kido, Y.,Ando, S.,Fukushima, T.,Teisman, A.,Urmaliya, V.,Dhuyvetter, D.,Borghys, H.,Bergh, A.V.D.,Austin, N.,Gijsen, H.J.M.,Yamano, Y.,Iso, Y.,Kusakabe, K.I. (deposition date: 2019-04-08, release date: 2019-10-30, Last modification date: 2023-11-22)
Primary citation	Tadano, G.,Komano, K.,Yoshida, S.,Suzuki, S.,Nakahara, K.,Fuchino, K.,Fujimoto, K.,Matsuoka, E.,Yamamoto, T.,Asada, N.,Ito, H.,Sakaguchi, G.,Kanegawa, N.,Kido, Y.,Ando, S.,Fukushima, T.,Teisman, A.,Urmaliya, V.,Dhuyvetter, D.,Borghys, H.,Van Den Bergh, A.,Austin, N.,Gijsen, H.J.M.,Yamano, Y.,Iso, Y.,Kusakabe, K.I. Discovery of an Extremely Potent Thiazine-Based beta-Secretase Inhibitor with Reduced Cardiovascular and Liver Toxicity at a Low Projected Human Dose. J.Med.Chem., 62:9331-9337, 2019 Cited by PubMed: 31549838 DOI: 10.1021/acs.jmedchem.9b01140 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.4 Å)

Structure validation