Brand  (β version)

PDB ID: 3UDK

Hetero Atom Contents

color scheme of protein:

hetatm:

x
information
centroid:
interaction residue:

chain:

Ligands
Code Name Link
095 Tetrahydro-2h-pyran-4-yl (3s,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate PoSSuM
EDO 1,2-ethanediol PoSSuM
PEG Di(hydroxyethyl)ether PoSSuM
ZN Zinc ion PoSSuM

Structure summary

Code : 3UDK   PDBj   RCSB PDB   PDBe
Header : HYDROLASE/HYDROLASE INHIBITOR
Title : Crystal Structure of BACE with Compound 6
Release Data : 2012-04-18
Compound :
mol_id molecule chains synonym
1 Beta-secretase 1 A BACE, 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 58-453
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
Authors : Efremov, I.V., Vajdos, F.F., Borzilleri, K., Capetta, S., Dorff, P., Dutra, J., Mansour, M., Oborski, C., O'Connell, T., O'Sullivan, T.J., Pandit, J., Wang, H., Withka, J.
Keywords : HYDROLASE-HYDROLASE INHIBITOR complex
Exp. method : X-RAY DIFFRACTION ( 2.51 Å )
Citation :

Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design.

Efremov, I.V.,Vajdos, F.F.,Borzilleri, K.A.  et al.
(2012)  J.Med.Chem.  55 : 9069 - 9088

PubMed: 22468999
DOI: 10.1021/jm201715d

High yield expression of human BACE constructs in Escherichia coli for refolding, purification, and high resolution diffracting crystal forms.

Tomasselli, A.G.,Paddock, D.J.,Emmons, T.L.  et al.
(2008)  Protein Pept.Lett.  15 : 131 - 143

PubMed: 18289105

Reaction

Chain : A
UniProt : P56817 (BACE1_HUMAN)
Reaction : Reaction=Broad endopeptidase specificity. Cleaves Glu-Val-Asn-Leu-|- Asp-Ala-Glu-Phe in the Swedish variant of Alzheimer's amyloid precursor protein.; EC=3.4.23.46; Evidence={ECO:0000269|PubMed:10677483};