Brand  (β version)

PDB ID: 5YGX

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Ligands
Code Name Style Show Link
0B5 ~{N}-[3-[(4~{R},5~{R},6~{S})-2-azanyl-6-[1,1-bis(fluoranyl)ethyl]-5-fluoranyl-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide PoSSuM
DMS Dimethyl sulfoxide PoSSuM
GOL Glycerol PoSSuM
IOD Iodide ion PoSSuM
Non-standard Residues
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Structure summary

Code : 5YGX   PDBj   RCSB PDB   PDBe
Header : HYDROLASE/INHIBITOR
Title : Structure of BACE1 in complex with N-(3-((4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl)-4-fluorophenyl)-5-(fluoromethoxy)pyrazine-2-carboxamide
Release Data : 2018-08-08
Compound :
mol_id molecule chains synonym
1 Beta-secretase 1 A Aspartyl protease 2,Asp 2,Beta-site amyloid precursor protein cleaving enzyme 1,Beta-site APP cleaving enzyme 1,Memapsin-2,Membrane-associated aspartic protease 2
ec: 3.4.23.46
Source :
mol_id organism_scientific organism_common expression_system
1 Homo sapiens  (taxid:9606) Human Escherichia coli  (taxid:562)
gene: BACE1, BACE, KIAA1149
Authors : Nakahara, K., Fuchino, K., Komano, K., Asada, N., Tadano, G., Hasegawa, T., Yamamoto, T., Sako, Y., Ogawa, M., Unemura, C., Hosono, M., Sakaguchi, G., Ando, S., Ohnishi, S., Kido, Y., Fukushima, T., Dhuyvetter, D., Borghys, H., Gijsen, H., Yamano, Y., Iso, Y., Kusakabe, K.
Keywords : beta secretase, HYDROLASE-INHIBITOR complex
Exp. method : X-RAY DIFFRACTION ( 2.2000 Å )
Citation :

Discovery of Potent and Centrally Active 6-Substituted 5-Fluoro-1,3-dihydro-oxazine beta-Secretase (BACE1) Inhibitors via Active Conformation Stabilization

Nakahara, K.,Fuchino, K.,Komano, K.  et al.
(2018)  J. Med. Chem.  61 : 5525 - 5546

PubMed: 29775538
DOI: 10.1021/acs.jmedchem.8b00011

Reaction

Chain : A
UniProt : P56817 (BACE1_HUMAN)
Reaction: EC: Evidence:
Physiological Direction:
Broad endopeptidase specificity. Cleaves Glu-Val-Asn-Leu-|- Asp-Ala-Glu-Phe in the Swedish variant of Alzheimer's amyloid precursor protein. 3.4.23.46 PubMed:10677483
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