4fse Summary


crystal structure of beta-site app-cleaving enzyme 1 (bace-wt) complex with N-(N-(4-amino-3,5- dichlorobenzyl)carbamimidoyl)-3-(4-methoxyphenyl)-5- methyl-4-isothiazolecarboxamide

The structure was published by Gerritz, S.W., Zhai, W., Shi, S., et al., Poss, M.A., Macor, J.E., and Thompson, L.A., in 2012 in a paper entitled "Acyl guanidine inhibitors of beta-secretase (BACE-1): optimization of a micromolar hit to a nanomolar lead via iterative solid- and solution-phase library synthesis" (abstract).

This crystal structure was determined using X-ray diffraction at a resolution of 2.65 Å and deposited in 2012.

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

This PDB entry contains multiple copies of the structure of Beta-secretase 1.

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 has more than one probable quaternary state observed. For more details see the quaternary structure page.

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 (14-454) (BACE1_HUMAN)search Homo sapienssearch < 90% 455 85%
B Beta-secretase 1 P56817 (14-454) (BACE1_HUMAN)search Homo sapienssearch < 90% 455 85%
D Beta-secretase 1 P56817 (14-454) (BACE1_HUMAN)search Homo sapienssearch < 90% 455 85%
E Beta-secretase 1 P56817 (14-454) (BACE1_HUMAN)search Homo sapienssearch < 90% 455 85%

This entry contains 1 unique UniProt protein:

UniProt accession Name Organism PDB
P56817 (14 - 454) Beta-secretase 1 Homo sapiens

Chain Structural classification (CATH) Sequence family (Pfam)
A, B, D, E Acid Proteasessearch Eukaryotic aspartyl proteasesearch

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

Chain InterPro annotation
A, B, D, E 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