Brand  (β version)

PDB ID: 4DPF

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Ligands
Code Name Style Show Link
0LG N-[(4s,8e,11s)-4-[(1r)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-2,13-dioxo-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraen-16-yl]-N-methylmethanesulfonamide PoSSuM
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Structure summary

Code : 4DPF   PDBj   RCSB PDB   PDBe
Header : Hydrolase/Hydrolase inhibitor
Title : BACE-1 in complex with a HEA-macrocyclic type inhibitor
Release Data : 2012-07-11
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 57-446
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: pET21
Authors : Lindberg, J., Borkakoti, N., Derbyshire, D.
Keywords : BACE1, ASP2, BACE, macrocycle, Hydrolase-Hydrolase inhibitor complex
Exp. method : X-RAY DIFFRACTION ( 1.8000 Å )
Citation :

Highly potent macrocyclic BACE-1 inhibitors incorporating a hydroxyethylamine core: design, synthesis and X-ray crystal structures of enzyme inhibitor complexes.

Sandgren, V.,Agback, T.,Johansson, P.O.  et al.
(2012)  Bioorg.Med.Chem.  20 : 4377 - 4389

PubMed: 22698785
DOI: 10.1016/j.bmc.2012.05.039

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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