5K5E: Discovery and Structure-Activity Relationships of a Highly Selective Butyrylcholinesterase Inhibitor by Structure-Based Virtual Screening

PDB ID: 5K5EDownload
MMDB ID: 141400
PDB Deposition Date: 2016/5/23
Updated in MMDB: 2019/10
Experimental Method:
x-ray diffraction
Resolution: 2.8  Å
Source Organism:
Similar Structures:
Biological Unit for 5K5E: trimeric; determined by author
Molecular Components in 5K5E
Label Count Molecule
Proteins (3 molecules)
3
Cholinesterase
(Gene symbol: BCHE)
Molecule annotation
Chemicals and Non-standard biopolymers (35 molecules)
1
24
2-acetamido-2-deoxy-beta-D-glucopyranose2-acetamido-2-deoxy-beta-D-glucopyranose
2
3
[(2~{R})-oxolan-2-yl]methyl 4-(9-ethylcarbazol-3-yl)-2-methyl-5-oxidanylidene-4,6,7,8-tetrahydro-1~{H}-quinoline-3-carboxylate[(2~{R})-oxolan-2-yl]methyl 4-(9-ethylcarbazol-3-yl)-2-methyl-5-oxidanylidene-4,6,7,8-tetrahydro-1~{H}-quinoline-3-carboxylate
3
5
1,2-ETHANEDIOL1,2-ETHANEDIOL
4
3
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