Brand  (β version)

PDB ID: 5YGY

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Ligands
Code Name Style Show Link
0B6 ~{N}-[3-[(4~{S})-2-azanyl-6-(fluoranylmethyl)-4-methyl-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide PoSSuM
GOL Glycerol PoSSuM
IOD Iodide ion PoSSuM
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Structure summary

Code : 5YGY   PDBj   RCSB PDB   PDBe
Header : HYDROLASE/INHIBITOR
Title : Crystal Structure of BACE1 in complex with (S)-N-(3-(2-amino-6-(fluoromethyl)-4 -methyl-4H-1,3-oxazin-4-yl)-4-fluorophenyl)-5-cyanopicolinamide
Release Data : 2018-05-23
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
fragment: UNP residues 43-454
Source :
mol_id organism_scientific organism_common expression_system
1 Homo sapiens  (taxid:9606) Human Escherichia coli  (taxid:562)
gene: BACE1, BACE, KIAA1149
Authors : Fuchino, K., Mitsuoka, Y., Masui, M., Kurose, N., Yoshida, S., Komano, K., Yamamoto, T., Ogawa, M., Unemura, C., Hosono, M., Ito, H., Sakaguchi, G., Ando, S., Ohnishi, S., Kido, Y., Fukushima, T., Miyajima, H., Hiroyama, S., Koyabu, K., Dhuyvetter, D., Borghys, H., Gijsen, H., Yamano, Y., Iso, Y., Kusakabe, K.
Keywords : beta-site amyloid precursor protein cleaving enzyme 1, HYDROLASE-INHIBITOR complex
Exp. method : X-RAY DIFFRACTION ( 2.3000 Å )
Citation :

Rational Design of Novel 1,3-Oxazine Based beta-Secretase (BACE1) Inhibitors: Incorporation of a Double Bond To Reduce P-gp Efflux Leading to Robust A beta Reduction in the Brain

Fuchino, K.,Mitsuoka, Y.,Masui, M.  et al.
(2018)  J. Med. Chem.  61 : 5122 - 5137

PubMed: 29733614
DOI: 10.1021/acs.jmedchem.8b00002

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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