MolNFT v1 · #8647 · protein
Mammalian thioredoxin reductase
1H6V: “Mammalian thioredoxin reductase”. X-ray diffraction, 2 ligands (FAD, NDP), 20 pockets (best druggability 0.85). MolNFT v1 #8647 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1H6V
- Type
- protein
- Length
- 2,927 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thioredoxin reductase
- EC
- 1.6.4.5
- UniProt
- O89049
- Ligands
- FAD, NDP
- Pockets
- 20 · best druggability 0.85
Structure
x-ray diffraction · 4 distinct chains · 33% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, F | Thioredoxin reductase (EC 1.6.4.5) | protein | 490 | 33% helix, 25% strand | O89049 |
| B, D | Thioredoxin reductase (EC 1.6.4.5) | protein | 487 | 34% helix, 25% strand | O89049 |
| C | Thioredoxin reductase (EC 1.6.4.5) | protein | 482 | 31% helix, 22% strand | O89049 |
| E | Thioredoxin reductase (EC 1.6.4.5) | protein | 491 | 35% helix, 26% strand | O89049 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 6 copies · chains A, B, C, D, E, F
- NDP · Nadph dihydro-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 | 664 | 0.85 | 0.90 | 73 | empty |
| 2 | 744 | 0.85 | 0.88 | 81 | empty |
| 3 | 789 | 0.85 | 0.87 | 80 | empty |
| 4 | 883 | 0.82 | 0.84 | 109 | FAD, NDP |
| 5 | 912 | 0.81 | 0.83 | 111 | FAD, NDP |
Interfaces
9 interfaces between chains.
- E–F · 3985 Ų buried · 31 hydrogen bonds · protein-protein
- A–B · 3709 Ų buried · 32 hydrogen bonds · protein-protein
- C–D · 3508 Ų buried · 36 hydrogen bonds · protein-protein
- A–D · 525 Ų buried · 1 hydrogen bond · protein-protein
- C–E · 505 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 5 disulfide (disulfide).
Compared structures
- 1H6V · Mammalian thioredoxin reductase · 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 1H6V · PDBe 1H6V · UniProt O89049
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