3HD3
High resolution crystal structure of cruzain bound to the vinyl sulfone inhibitor SMDC-256047
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) | Cruzipain | polymer | 215 | 22669.1 | 2 | UniProt (P25779) Pfam (PF00112) | Trypanosoma cruzi | Cruzaine, Major cysteine proteinase |
| 2 | C, H (A, B) | (1R,2R)-2-[(4-chlorophenyl)carbonyl]-N-{(1S)-1-[2-(phenylsulfonyl)ethyl]pentyl}cyclohexanecarboxamide | non-polymer | 504.1 | 2 | Chemie (25B) | |||
| 3 | D, I (A, B) | 1,2-ETHANEDIOL | non-polymer | 62.1 | 2 | Chemie (EDO) | |||
| 4 | E (A) | ETHANOL | non-polymer | 46.1 | 1 | Chemie (EOH) | |||
| 5 | F, J (A, B) | DI(HYDROXYETHYL)ETHER | non-polymer | 106.1 | 2 | Chemie (PEG) | |||
| 6 | G (A) | SULFATE ION | non-polymer | 96.1 | 1 | Chemie (SO4) | |||
| 7 | K, L (A, B) | water | water | 18.0 | 395 | Chemie (HOH) |
Sequence modifications
A, B: 1 - 215 (UniProt: P25779)
| PDB | External Database | Details |
|---|---|---|
| Ala 49 | Ser 171 | engineered mutation |
| Gly 172 | Ser 294 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 45338.2 | |
| Non-Polymers* | Number of molecules | 8 |
| Total formula weight | 1486.7 | |
| All* | Total formula weight | 46824.9 |
