7D36

Crystal Structure of BACE1 in complex with N-{3-[(3S)-1-amino-5-fluoro-3-methyl-3,4-dihydro-2,6-naphthyridin-3-yl]-4-fluorophenyl}-5-cyano-3-methylpyridine-2-carboxamide

Summary for 7D36

• Entry DOI: 10.2210/pdb7d36/pdb
• Descriptor: Beta-secretase 1, IODIDE ION, GLYCEROL, ... (5 entities in total)
• Functional Keywords: bace1, hydrolase
• Biological source: Homo sapiens (Human)
• Total number of polymer chains: 1
• Total formula weight: 47609.37

Authors

Nakahara, K.,Mitsuoka, Y.,Kasuya, S.,Yamamoto, T.,Yamamoto, S.,Ito, H.,Kido, Y.,Kusakabe, K.I. (deposition date: 2020-09-18, release date: 2021-07-28, Last modification date: 2023-11-29)

• Primary citation: Nakahara, K.,Mitsuoka, Y.,Kasuya, S.,Yamamoto, T.,Yamamoto, S.,Ito, H.,Kido, Y.,Kusakabe, K.I.; Balancing potency and basicity by incorporating fluoropyridine moieties: Discovery of a 1-amino-3,4-dihydro-2,6-naphthyridine BACE1 inhibitor that affords robust and sustained central A beta reduction.; Eur.J.Med.Chem., 216:113270-113270, 2021; PubMed: 33765486; DOI: 10.1016/j.ejmech.2021.113270

Experimental method

X-RAY DIFFRACTION (2.3 Å)