3UFL: Discovery of Pyrrolidine-based b-Secretase Inhibitors: Lead Advancement through Conformational Design for Maintenance of Ligand Binding Efficiency

PDB ID: 3UFLDownload
MMDB ID: 96552
PDB Deposition Date: 2011/11/1
Updated in MMDB: 2024/11
Experimental Method:
x-ray diffraction
Resolution: 1.9  Å
Source Organism:
Similar Structures:
Biological Unit for 3UFL: monomeric; determined by author
Molecular Components in 3UFL
Label Count Molecule
Protein (1 molecule)
1
Beta-secretase 1
(Gene symbol: BACE1)
Molecule annotation
Chemicals and Non-standard biopolymers (7 molecules)
1
1
(1R,4'S)-3,4-dihydro-2H-spiro[naphthalene-1,3'-pyrrolidin]-4'-yl[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone(1R,4'S)-3,4-dihydro-2H-spiro[naphthalene-1,3'-pyrrolidin]-4'-yl[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone
2
4
SULFATE IONSULFATE ION
3
2
GLYCEROLGLYCEROL
* Click molecule labels to explore molecular sequence information.
Citing MMDB
Madej T, Lanczycki CJ, Zhang D, Thiessen PA, Geer RC, Marchler-Bauer A, Bryant SH. " MMDB and VAST+: tracking structural similarities between macromolecular complexes. Nucleic Acids Res. 2014 Jan; 42(Database issue):D297-303