7B1P
Crystal Structure of Human BACE-1 in Complex with Compound 38a (NB-854)
Summary for 7B1P
Entry DOI | 10.2210/pdb7b1p/pdb |
Related | 7B1E |
Descriptor | Beta-secretase 1, ~{N}-[3-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide (3 entities in total) |
Functional Keywords | beta-secretase; bace1; memapsin2; aspartic 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 | 45248.61 |
Authors | Rondeau, J.M.,Wirth, E. (deposition date: 2020-11-25, release date: 2021-04-28, Last modification date: 2024-01-31) |
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 Cited by PubMed: 33844524DOI: 10.1021/acs.jmedchem.0c02143 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (1.77 Å) |
Structure validation
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