3N3G: 4-(3-Trifluoromethylphenyl)-Pyrimidine-2-Carbonitrile As Cathepsin S Inhibitors: N3, Not N1 Is Critically Important

PDB ID: 3N3GDownload
MMDB ID: 83372
PDB Deposition Date: 2010/5/20
Updated in MMDB: 2010/07
Experimental Method:
x-ray diffraction
Resolution: 1.6  Å
Source Organism:
Similar Structures:
Biological Unit for 3N3G: monomeric; determined by author
Molecular Components in 3N3G
Label Count Molecule
Protein (1 molecule)
1
Cathepsin S
(Gene symbol: CTSS)
Molecule annotation
Chemicals and Non-standard biopolymers (4 molecules)
1
1
Di(hydroxyethyl)etherDi(hydroxyethyl)ether
2
1
Dimethyl SulfoxideDimethyl Sulfoxide
3
1
(e)-1-(6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridin-2-yl)methanimine(e)-1-(6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridin-2-yl)methanimine
4
1
6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridine-2-carbonitrile6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridine-2-carbonitrile
* 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