Brand  (β version)

PDB ID: 3VF3

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Ligands
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0GS (3s,4s,5r)-3-(4-amino-3-bromo-5-fluorobenzyl)-5-{[3-(1,1-difluoroethyl)benzyl]amino}tetrahydro-2h-thiopyran-4-ol 1,1-dioxide PoSSuM
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Structure summary

Code : 3VF3   PDBj   RCSB PDB   PDBe
Header : Hydrolase/Hydrolase inhibitor
Title : Crystal Structure of Human Beta Secretase in Complex with NVP-BQQ711
Release Data : 2012-11-21
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 48-447
Source :
mol_id organism_scientific organism_common expression_system
1 Homo sapiens  (taxid:9606) Human Escherichia coli  (taxid:469008)
gene: BACE1
expression_system_strain: BL21(DE3)
expression_system_vector_type: plasmid
expression_system_plasmid: pET24
Authors : Rondeau, J.M., Bourgier, E.
Keywords : Structure-based drug design, Hydrolase-Hydrolase inhibitor complex
Exp. method : X-RAY DIFFRACTION ( 1.4800 Å )
Citation :

Discovery of cyclic sulfone hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides

Rueeger, H.,Lueoend, R.,Rogel, O.  et al.
(2012)  J.Med.Chem.  55 : 3364 - 3386

PubMed: 22380629
DOI: 10.1021/jm300069y

Structure based design, synthesis and SAR of cyclic hydroxyethylamine (HEA) BACE-1 inhibitors.

Rueeger, H.,Rondeau, J.M.,McCarthy, C.  et al.
(2011)  Bioorg.Med.Chem.Lett.  21 : 1942 - 1947

PubMed: 21388807
DOI: 10.1016/j.bmcl.2011.02.038

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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