7F1D

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}-2H,3H-[1,4]dioxino[2,3-c]pyridine-7-carboxamide

Summary for 7F1D

Entry DOI	10.2210/pdb7f1d/pdb
Descriptor	Beta-secretase 1, IODIDE ION, N-[3-[(4R,5R,6R)-2-azanyl-5-fluoranyl-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide, ... (4 entities in total)
Functional Keywords	beta-secretase 1, hydrolase
Biological source	Homo sapiens (Human)
Total number of polymer chains	1
Total formula weight	47335.12
Authors	Ueno, T.,Matsuoka, E.,Asada, N.,Yamamoto, S.,Kanegawa, N.,Ito, M.,Ito, H.,Moechars, D.,Rombouts, F.J.R.,Gijsen, H.J.M.,Kusakabe, K.I. (deposition date: 2021-06-09, release date: 2022-02-23, Last modification date: 2023-11-29)
Primary citation	Ueno, T.,Matsuoka, E.,Asada, N.,Yamamoto, S.,Kanegawa, N.,Ito, M.,Ito, H.,Moechars, D.,Rombouts, F.J.R.,Gijsen, H.J.M.,Kusakabe, K.I. Discovery of Extremely Selective Fused Pyridine-Derived beta-Site Amyloid Precursor Protein-Cleaving Enzyme (BACE1) Inhibitors with High In Vivo Efficacy through 10s Loop Interactions. J.Med.Chem., 64:14165-14174, 2021 Cited by PubMed: 34553947 DOI: 10.1021/acs.jmedchem.1c00359 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.05 Å)

Structure validation