3N3G
4-(3-Trifluoromethylphenyl)-pyrimidine-2-carbonitrile as cathepsin S inhibitors: N3, not N1 is critically important
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B (A, B) | Cathepsin S | polymer | 217 | 24006.9 | 2 | UniProt (P25774) Pfam (PF00112) | Homo sapiens (human) | |
| 2 | C (A) | DI(HYDROXYETHYL)ETHER | non-polymer | 106.1 | 1 | Chemie (PEG) | |||
| 3 | D (A) | DIMETHYL SULFOXIDE | non-polymer | 78.1 | 1 | Chemie (DMS) | |||
| 4 | E, J (A, B) | (E)-1-(6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridin-2-yl)methanimine | non-polymer | 406.4 | 2 | Chemie (935) | |||
| 5 | F (A) | 6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridine-2-carbonitrile | non-polymer | 404.4 | 1 | Chemie (93N) | |||
| 6 | G (B) | SULFATE ION | non-polymer | 96.1 | 1 | Chemie (SO4) | |||
| 7 | H, I (B) | GLYCEROL | non-polymer | 92.1 | 2 | Chemie (GOL) | |||
| 8 | K, L (A, B) | water | water | 18.0 | 512 | Chemie (HOH) |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 48013.9 | |
| Non-Polymers* | Number of molecules | 8 |
| Total formula weight | 1681.8 | |
| All* | Total formula weight | 49695.7 |
