5T1W: Aminomethyl-derived Beta Secretase (bace1) Inhibitors: Engaging Gly230 Without An Anilide Functionality

PDB ID: 5T1WDownload
MMDB ID: 146327
PDB Deposition Date: 2016/8/22
Updated in MMDB: 2017/01
Experimental Method:
x-ray diffraction
Resolution: 2.96  Å
Source Organism:
Similar Structures:
Biological Unit for 5T1W: monomeric; determined by author and by software (PISA)
Molecular Components in 5T1W
Label Count Molecule
Protein (1 molecule)
1
Beta-secretase 1
(Gene symbol: BACE1)
Molecule annotation
Chemicals and Non-standard biopolymers (12 molecules)
1
1
(4ar,6r,8as)-8a-(2,4-Difluoro-5-{[(2,2,2-Trifluoroethyl)amino]methyl}phenyl)-6-(Fluoromethyl)-4,4a,5,6,8,8a-Hexahydropyrano[3,4-D][1,3]thiazin-2-Amine(4ar,6r,8as)-8a-(2,4-Difluoro-5-{[(2,2,2-Trifluoroethyl)amino]methyl}phenyl)-6-(Fluoromethyl)-4,4a,5,6,8,8a-Hexahydropyrano[3,4-D][1,3]thiazin-2-Amine
2
3
Iodide IonIodide Ion
3
2
Sodium IonSodium Ion
4
3
GlycerolGlycerol
5
1
Dimethyl SulfoxideDimethyl Sulfoxide
6
2
Chloride IonChloride Ion
* 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