4dus Summary


Structure of Bace-1 (Beta-Secretase) in complex with N-((2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-((6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl)amino)butan-2-yl)acetamide

The structure was published by Kaller, M.R., Harried, S.S., Albrecht, B., et al., Patel, V., Zhong, W., and Hitchcock, S., in 2012 in a paper entitled "A Potent and Orally Efficacious, Hydroxyethylamine-Based Inhibitor of beta-Secretase." (abstract).

This crystal structure was determined using X-ray diffraction at a resolution of 2.5 Å and deposited in 2012.

The experimental data on which the structure is based was also deposited.

The PDB entry contains the structure of Beta-secretase 1. This molecule has the UniProt identifier P56817 (BACE1_HUMAN)search. The sample contained 411 residues which is < 90% of the natural sequence. Out of 411 residues 365 were observed and are deposited in the PDB.

It also contains one or more heterogenic compounds (e.g., ligands, co-factors, ions, modified amino acids, etc.); see here for a complete list.

The molecule is most likely monomeric.

The following tables show cross-reference information to other databases (to obtain a list of all PDB entries sharing the same property or classification, click on the magnifying glass icon):

Chain Name UniProt Name of source organism % of UniProt sequence present in the sample Residues in the sample molecules % of residues observed
A Beta-secretase 1 P56817 (43-453) (BACE1_HUMAN)search Homo sapienssearch < 90% 411 88%

This entry contains 1 unique UniProt protein:

UniProt accession Name Organism PDB
P56817 (43 - 453) Beta-secretase 1 Homo sapiens

Chain Structural classification (CATH) Sequence family (Pfam)
A Acid Proteasessearch Eukaryotic aspartyl proteasesearch

Chain ID Biological process (GO) Molecular function (GO)
A (P56817) proteolysissearch aspartic-type endopeptidase activitysearch

Chain InterPro annotation
A Aspartic peptidasesearch Aspartic peptidase, active sitesearch Peptidase A1, beta-site APP cleaving enzyme, BACEsearch Peptidase A1, beta-site APP cleaving enzyme 1, BACE 1search Aspartic peptidase domainsearch