Het-PDB Navi2 (PDB: 4D83)

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Ligands
Code	Name		Style	Show	Link
0GT	(3r,4s,5s)-3-[(3-tert-butylbenzyl)amino]-5-{[3-(2,2-difluoroethyl)-1h-indol-5-yl]methyl}tetrahydro-2h-thiopyran-4-ol 1,1-dioxide				PoSSuM

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Download interaction data: 4D83

Code :

4D83 PDBj RCSB PDB PDBe

Header :

Hydrolase/Hydrolase inhibitor

Title :

Crystal Structure of Human Beta Secretase in Complex with NVP-BUR436, derived from a co-crystallization experiment

Release Data :

2012-11-21

Compound :

mol_id	molecule	chains	synonym
1	Beta-secretase 1	A,B,C	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: BACE, BACE1, KIAA1149 expression_system_strain: BL21(DE3) expression_system_vector_type: plasmid expression_system_plasmid: pET24

Authors :

Rondeau, J.M., Bourgier, E.

Keywords :

Beta-Secretase, Memapsin2, Bace1, Aspartic Proteinase, Alzheimer's disease, Enzyme inhibitor complex, Structure-based drug design, Hydrolase-Hydrolase inhibitor complex

Exp. method :

X-RAY DIFFRACTION ( 2.4000 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

Chain :

A, B, C

UniProt :

P56817 (BACE1_HUMAN)

Reaction:	EC:	Evidence:
Reaction:	Physiological Direction:	Evidence:
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
	-	PubMed:10677483

PDB ID: 4D83

Hetero Atom Contents

Structure summary

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