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: 29733614 DOI: 10.1021/acs.jmedchem.8b00002 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.3 Å)

Structure validation