5YGY
Crystal Structure of BACE1 in complex with (S)-N-(3-(2-amino-6-(fluoromethyl)-4 -methyl-4H-1,3-oxazin-4-yl)-4-fluorophenyl)-5-cyanopicolinamide
Summary for 5YGY
Entry DOI | 10.2210/pdb5ygy/pdb |
Descriptor | Beta-secretase 1, IODIDE ION, GLYCEROL, ... (5 entities in total) |
Functional Keywords | beta-site amyloid precursor protein cleaving enzyme 1, hydrolase-inhibitor complex, hydrolase/inhibitor |
Biological source | Homo sapiens (Human) |
Total number of polymer chains | 1 |
Total formula weight | 47687.20 |
Authors | Fuchino, K.,Mitsuoka, Y.,Masui, M.,Kurose, N.,Yoshida, S.,Komano, K.,Yamamoto, T.,Ogawa, M.,Unemura, C.,Hosono, M.,Ito, H.,Sakaguchi, G.,Ando, S.,Ohnishi, S.,Kido, Y.,Fukushima, T.,Miyajima, H.,Hiroyama, S.,Koyabu, K.,Dhuyvetter, D.,Borghys, H.,Gijsen, H.,Yamano, Y.,Iso, Y.,Kusakabe, K. (deposition date: 2017-09-27, release date: 2018-05-23, Last modification date: 2023-11-22) |
Primary citation | Fuchino, K.,Mitsuoka, Y.,Masui, M.,Kurose, N.,Yoshida, S.,Komano, K.,Yamamoto, T.,Ogawa, M.,Unemura, C.,Hosono, M.,Ito, H.,Sakaguchi, G.,Ando, S.,Ohnishi, S.,Kido, Y.,Fukushima, T.,Miyajima, H.,Hiroyama, S.,Koyabu, K.,Dhuyvetter, D.,Borghys, H.,Gijsen, H.J.M.,Yamano, Y.,Iso, Y.,Kusakabe, K.I. Rational Design of Novel 1,3-Oxazine Based beta-Secretase (BACE1) Inhibitors: Incorporation of a Double Bond To Reduce P-gp Efflux Leading to Robust A beta Reduction in the Brain J. Med. Chem., 61:5122-5137, 2018 Cited by PubMed: 29733614DOI: 10.1021/acs.jmedchem.8b00002 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (2.3 Å) |
Structure validation
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