4W5C
Crystal structure analysis of cruzain with three Fragments: 1 (N-(1H-benzimidazol-2-yl)-1,3-dimethyl-pyrazole-4-carboxamide), 6 (2-amino-4,6-difluorobenzothiazole) and 9 (N-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazole-4-carboxamide).
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B, C, D, E (A, B, C, D, E) | Cruzipain | polymer | 216 | 22756.1 | 5 | UniProt (P25779) Pfam (PF00112) | Trypanosoma cruzi | Cruzaine,Major cysteine proteinase |
| 2 | F, J (A, C) | N-(1H-benzimidazol-2-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide | non-polymer | 255.3 | 2 | Chemie (3H5) | |||
| 3 | G (A) | N-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazole-4-carboxamide | non-polymer | 321.3 | 1 | Chemie (3H6) | |||
| 4 | H, I, K (B, C, D) | 4,6-difluoro-1,3-benzothiazol-2-amine | non-polymer | 186.2 | 3 | Chemie (3H7) | |||
| 5 | L, M, N, O, P (A, B, C, D, E) | water | water | 18.0 | 20 | Chemie (HOH) |
Sequence modifications
A, B, C, D, E: 0 - 215 (UniProt: P25779)
| PDB | External Database | Details |
|---|---|---|
| Ser 25 | Cys 147 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 5 |
| Total formula weight | 113780.6 | |
| Non-Polymers* | Number of molecules | 6 |
| Total formula weight | 1390.4 | |
| All* | Total formula weight | 115171.0 |
