7B1Q

Crystal Structure of Human BACE-1 in Complex with Compound NB-360 (compound 54)

Summary for 7B1Q

• Entry DOI: 10.2210/pdb7b1q/pdb
• Related: 7B1E 7B1P
• Descriptor: Beta-secretase 1, ~{N}-[3-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]-4-fluoranyl-phenyl]-5-cyano-3-methyl-pyridine-2-carboxamide (3 entities in total)
• Functional Keywords: beta-secretase; bace1; memaosin2; aspartic acid proteinase; alzheimer's disease; enzyme-inhibitor complex; structure-based drug design, hydrolase
• Biological source: Homo sapiens (Human)
• Total number of polymer chains: 1
• Total formula weight: 45226.74

Authors

Rondeau, J.M.,Wirth, E. (deposition date: 2020-11-25, release date: 2021-04-28, Last modification date: 2021-05-05)

• Primary citation: Rueeger, H.,Lueoend, R.,Machauer, R.,Veenstra, S.J.,Holzer, P.,Hurth, K.,Voegtle, M.,Frederiksen, M.,Rondeau, J.M.,Tintelnot-Blomley, M.,Jacobson, L.H.,Staufenbiel, M.,Laue, G.,Neumann, U.; Synthesis of the Potent, Selective, and Efficacious beta-Secretase (BACE1) Inhibitor NB-360.; J.Med.Chem., 64:4677-4696, 2021; PubMed: 33844524; DOI: 10.1021/acs.jmedchem.0c02143

Experimental method

X-RAY DIFFRACTION (1.94 Å)