Brand  (β version)

color scheme of protein:

hetatm:

x
information
centroid:
interaction residue:

chain: Hide other chain(s)

Ligands
Code Name Link
935 (E)-1-(6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridin-2-yl)methanimine
93N 6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridine-2-carbonitrile
DMS Dimethyl sulfoxide
GOL Glycerol
PEG Di(hydroxyethyl)ether
SO4 Sulfate ion
Code : 3N3G
Header : HYDROLASE
Title : 4-(3-Trifluoromethylphenyl)-pyrimidine-2-carbonitrile as cathepsin S inhibitors: N3, not N1 is critically important
Release Data : 2010-07-14
Compound :
mol_id molecule chains
1 Cathepsin S A,B
ec: 3.4.22.27
Source :
mol_id organism_scientific organism_common expression_system
1 Homo sapiens  (taxid:9606) Human Trichoplusia ni  (taxid:7111)
gene: CTSS
expression_system_strain: BTI-Tn-5B1-4 (Hi-5)
Authors : Fradera, X., Uitdehaag, J.C.M., van Zeeland, M.
Keywords : Cathepsin S, covalent inhibitor, HYDROLASE
Exp. method : X-RAY DIFFRACTION ( 1.600 Å )
Citation :

4-(3-Trifluoromethylphenyl)-pyrimidine-2-carbonitrile as cathepsin S inhibitors: N3, not N1 is critically important.

Cai, J.,Fradera, X.,van Zeeland, M.  et al.
(2010)  Bioorg.Med.Chem.Lett.  20 : 4507 - 4510

PubMed: 20580231
DOI: 10.1016/j.bmcl.2010.06.043

Chain : A, B
UniProt : P25774 (CATS_HUMAN)
Reaction : Similar to cathepsin L, but with much less activity on Z-Phe-Arg-|-NHMec, and more activity on the Z-Val-Val- Arg-|-Xaa compound.