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: 31549838DOI: 10.1021/acs.jmedchem.9b01140 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (2.4 Å) |
Structure validation
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