MolNFT v1 · #2541 · protein
Crystal structure of trypanosoma cruzi trypanothione reductase in complex with trypanothione, and the structure- based discovery of new natural product inhibitors
1BZL · Trypanothione reductase (oxidized form): “Crystal structure of trypanosoma cruzi trypanothione reductase in complex with trypanothione, and the…”. X-ray diffraction, 2 ligands (FAD, GCG), 6 pockets (best druggability 0.85). MolNFT…
- PDB
- 1BZL
- Type
- protein
- Length
- 969 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Trypanothione reductase (oxidized form)
- EC
- 1.6.4.8
- UniProt
- Q26970
- Ligands
- FAD, GCG
- Pockets
- 6 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 34% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Trypanothione reductase (oxidized form) (EC 1.6.4.8) | protein | 486 | 33% helix, 27% strand | Q26970 |
| B | Trypanothione reductase (oxidized form) (EC 1.6.4.8) | protein | 483 | 34% helix, 28% strand | Q26970 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- GCG · Bis(gamma-glutamyl-cysteinyl-glycinyl)spermidine · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1143 | 0.85 | 0.86 | 124 | GCG |
| 2 | 801 | 0.81 | 0.84 | 98 | FAD |
| 3 | 811 | 0.80 | 0.83 | 87 | FAD |
| 4 | 67 | 0.38 | 0.78 | 14 | empty |
| 5 | 82 | 0.31 | 0.73 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 3313 Ų buried · 37 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 1BZL · Crystal structure of trypanosoma cruzi trypanothione reductase in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt Q26970
- Elsewhere: RCSB PDB 1BZL · PDBe 1BZL · UniProt Q26970
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