8PF5
Crystal structure of Trypanosoma brucei trypanothione reductase in complex with 1-(3,4-dichlorobenzyl)-4-(((5-((4-fluorophenethyl)carbamoyl)furan-2-yl)methyl)carbamoyl)-1-(3-phenylpropyl)piperazin-1-ium
Entity
Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
1 | A | Trypanothione reductase | polymer | 495 | 53556.0 | 1 | UniProt (A0A3L6KZJ1) Pfam (PF07992) Pfam (PF02852) UniProt (by SIFTS) (Q389T8) In PDB | Trypanosoma brucei | N(1),N(8)-bis(glutathionyl)spermidine reductase |
2 | B, C | Trypanothione reductase | polymer | 494 | 53440.9 | 2 | UniProt (A0A3L6KZJ1) Pfam (PF07992) Pfam (PF02852) UniProt (by SIFTS) (Q389T8) In PDB | Trypanosoma brucei | N(1),N(8)-bis(glutathionyl)spermidine reductase |
3 | D | Trypanothione reductase | polymer | 495 | 53498.0 | 1 | UniProt (A0A3L6KZJ1) Pfam (PF07992) Pfam (PF02852) UniProt (by SIFTS) (Q389T8) In PDB | Trypanosoma brucei | N(1),N(8)-bis(glutathionyl)spermidine reductase |
4 | A, B, C, D | FLAVIN-ADENINE DINUCLEOTIDE | non-polymer | 785.5 | 4 | Chemie (FAD) | |||
5 | A, B, C, D | 4-[(3,4-dichlorophenyl)methyl]-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide | non-polymer | 652.6 | 4 | Chemie (YJK) | |||
6 | A, B, C | DI(HYDROXYETHYL)ETHER | non-polymer | 106.1 | 4 | Chemie (PEG) | |||
7 | A, D | DIMETHYL SULFOXIDE | non-polymer | 78.1 | 2 | Chemie (DMS) | |||
8 | water | water | 18.0 | 340 | Chemie (HOH) |
Sequence modifications
A: 1 - 496 (UniProt: A0A3L6KZJ1)
B, C: 1 - 492 (UniProt: A0A3L6KZJ1)
D: 1 - 492 (UniProt: A0A3L6KZJ1)
PDB | External Database | Details |
---|---|---|
Ser -1 | - | expression tag |
His 0 | - | expression tag |
Asp 497 | - | expression tag |
PDB | External Database | Details |
---|---|---|
Ser -1 | - | expression tag |
His 0 | - | expression tag |
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 | 4 |
Total formula weight | 213935.8 | |
Non-Polymers* | Number of molecules | 14 |
Total formula weight | 6333.4 | |
All* | Total formula weight | 220269.2 |