6OEX
Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor 3-(2-{1-[2-(Piperidin-4-yl)ethyl]-1H-indol-5-yl}-5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3- thiazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-yn-1-amine
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B (B, A) | Trypanothione reductase | polymer | 495 | 53498.0 | 2 | UniProt (Q389T8) Pfam (PF07992) Pfam (PF02852) | Trypanosoma brucei brucei (strain 927/4 GUTat10.1) | |
| 2 | C, H (B, A) | FLAVIN-ADENINE DINUCLEOTIDE | non-polymer | 785.5 | 2 | Chemie (FAD) | |||
| 3 | D, I (B, A) | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID | non-polymer | 238.3 | 2 | Chemie (EPE) | |||
| 4 | E, F (B) | SULFATE ION | non-polymer | 96.1 | 2 | Chemie (SO4) | |||
| 5 | G, J (B, A) | 3-(2-{1-[2-(piperidin-4-yl)ethyl]-1H-indol-5-yl}-5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-yn-1-amine | non-polymer | 597.8 | 2 | Chemie (M9Y) | |||
| 6 | K, L (B, A) | water | water | 18.0 | 563 | Chemie (HOH) |
Sequence modifications
B, A: 1 - 492 (UniProt: Q389T8)
| PDB | External Database | Details |
|---|---|---|
| Gly -2 | - | expression tag |
| Ser -1 | - | expression tag |
| His 0 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 106995.9 | |
| Non-Polymers* | Number of molecules | 8 |
| Total formula weight | 3435.4 | |
| All* | Total formula weight | 110431.3 |
