3IEJ
Pyrazole-based Cathepsin S Inhibitors with Arylalkynes as P1 Binding Elements
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B | Cathepsin S | polymer | 222 | 24431.4 | 2 | UniProt (P25774) Pfam (PF00112) In PDB | Homo sapiens (human) | |
| 2 | A, B | 2-[3-{4-chloro-3-[(4-chlorophenyl)ethynyl]phenyl}-1-(3-morpholin-4-ylpropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethanol | non-polymer | 553.5 | 2 | Chemie (599) | |||
| 3 | water | water | 18.0 | 192 | Chemie (HOH) |
Sequence modifications
A, B: 1 - 217 (UniProt: P25774)
| PDB | External Database | Details |
|---|---|---|
| Ala -1 | - | expression tag |
| Ala 0 | - | expression tag |
| Ser 25 | Cys 139 | engineered mutation |
| Leu 218 | - | expression tag |
| Gln 219 | - | expression tag |
| Gly 220 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 48862.7 | |
| Non-Polymers* | Number of molecules | 2 |
| Total formula weight | 1107.0 | |
| All* | Total formula weight | 49969.7 |
