MolNFT v1 · #62272 · protein
Crystal structure of recombinant rat selenoprotein thioredoxin reductase 1 with oxidized C-terminal tail
3EAO · Thioredoxin reductase 1, cytoplasmic: “Crystal structure of recombinant rat selenoprotein thioredoxin reductase 1 with oxidized C-terminal tail”. X-ray diffraction, 2 ligands (FAD, NAP), 20 pockets (best druggability 0.87). MolNFT…
- PDB
- 3EAO
- Type
- protein
- Length
- 2,935 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thioredoxin reductase 1, cytoplasmic
- EC
- 1.8.1.9
- UniProt
- O89049
- Ligands
- FAD, NAP
- Pockets
- 20 · best druggability 0.87
Structure
x-ray diffraction · 4 distinct chains · 33% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, F | Thioredoxin reductase 1, cytoplasmic (EC 1.8.1.9) | protein | 489 | 33% helix, 26% strand | O89049 |
| B, E | Thioredoxin reductase 1, cytoplasmic (EC 1.8.1.9) | protein | 490 | 33% helix, 26% strand | O89049 |
| C | Thioredoxin reductase 1, cytoplasmic (EC 1.8.1.9) | protein | 486 | 33% helix, 26% strand | O89049 |
| D | Thioredoxin reductase 1, cytoplasmic (EC 1.8.1.9) | protein | 491 | 33% helix, 26% strand | O89049 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 6 copies · chains A, B, C, D, E, F
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 6 copies · chains A, B, C, D, E, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 19 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1180 | 0.87 | 0.88 | 120 | empty |
| 2 | 668 | 0.86 | 0.90 | 89 | empty |
| 3 | 806 | 0.85 | 0.88 | 88 | empty |
| 4 | 860 | 0.84 | 0.86 | 93 | empty |
| 5 | 963 | 0.82 | 0.84 | 113 | FAD, NAP |
Interfaces
11 interfaces between chains.
- E–F · 3937 Ų buried · 34 hydrogen bonds · protein-protein
- A–B · 3891 Ų buried · 35 hydrogen bonds · protein-protein
- C–D · 3887 Ų buried · 31 hydrogen bonds · protein-protein
- C–E · 559 Ų buried · 1 hydrogen bond · protein-protein
- A–D · 499 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 6 disulfide (disulfide).
Compared structures
- 3EAO · Crystal structure of recombinant rat selenoprotein thioredoxin reductase 1 with oxidized… · 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 O89049
- Elsewhere: RCSB PDB 3EAO · PDBe 3EAO · UniProt O89049
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