Brand  (β version)

PDB ID: 4EXG

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Ligands
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916 N-[(2s,3r)-4-{[(4s)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-2h-thieno[2,3-B]pyran-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide PoSSuM
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Structure summary

Code : 4EXG   PDBj   RCSB PDB   PDBe
Header : HYDROLASE/HYDROLASE INHIBITOR
Title : Design and synthesis of potent hydroxyethylamine (hea) bace-1 inhibitors
Release Data : 2012-10-31
Compound :
mol_id molecule chains synonym
1 Beta-secretase 1 A Aspartyl protease 2, ASP2, 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 61-446
Source :
mol_id organism_scientific organism_common expression_system
1 Homo sapiens  (taxid:9606) Human Escherichia coli  (taxid:469008)
gene: BACE1, BACE, KIAA1149
expression_system_strain: BL21(DE3)
expression_system_vector_type: Plasmid
expression_system_plasmid: PET11A
Authors : Borkakoti, N., Lindberg, J., Derbyshire, D.
Keywords : BACE, BETA-SECRETASE, STATINE, INHIBITOR, ASPARTYL PROTEASE, GLYCOPROTEIN, MEMBRANE, PROTEASE, TRANSMEMBRANE, ZYMOGEN, HYDROLASE-HYDROLASE INHIBITOR complex
Exp. method : X-RAY DIFFRACTION ( 1.8000 Å )
Citation :

Design and synthesis of potent hydroxyethylamine (HEA) BACE-1 inhibitors carrying prime side 4,5,6,7-tetrahydrobenzazole and 4,5,6,7-tetrahydropyridinoazole templates.

Sund, C.,Belda, O.,Borkakoti, N.  et al.
(2012)  Bioorg.Med.Chem.Lett.  22 : 6721 - 6727

PubMed: 23010268
DOI: 10.1016/j.bmcl.2012.08.097

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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