Research workbench
Thioredoxin reductase from bacillus cereus
Analyse Thioredoxin reductase from bacillus cereus in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7AAW
- Type
- protein
- Length
- 626 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thioredoxin reductase
- EC
- 1.8.1.9
- UniProt
- Q815J1
- Ligands
- FAD, NAP, GLC, NA
- Pockets
- 6 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 29% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Thioredoxin reductase (EC 1.8.1.9) | protein | 315 | 28% helix, 31% strand | Q815J1 |
| B | Thioredoxin reductase (EC 1.8.1.9) | protein | 311 | 30% helix, 31% strand | Q815J1 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains B
- GLC · alpha-D-glucopyranose · sugar · 4 copies · chains A, B
- NA · Sodium ion · metal · chains B
- ACT · Acetate ion · additive · 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, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 638 | 0.77 | 0.83 | 69 | FAD, GLC |
| 2 | 551 | 0.76 | 0.83 | 68 | FAD, GLC |
| 3 | 174 | 0.68 | 0.87 | 29 | empty |
| 4 | 532 | 0.66 | 0.77 | 55 | ACT |
| 5 | 470 | 0.63 | 0.77 | 40 | empty |
Interfaces
1 interface between chains.
- A–B · 2350 Ų buried · 36 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 7AAW · Thioredoxin Reductase from Bacillus cereus · 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 Q815J1
- Elsewhere: RCSB PDB 7AAW · PDBe 7AAW · UniProt Q815J1
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