MolNFT v1 · #57058 · protein
Crystal structure of human thioredoxin reductase I (secys 498 cys)
2ZZ0 · Thioredoxin reductase 1, cytoplasmic: “Crystal structure of human thioredoxin reductase I (secys 498 cys)”. X-ray diffraction, 2 ligands (FAD, SO4), 16 pockets (best druggability 0.87). MolNFT v1 #57058 on GenesisL1: 3D structure…
- PDB
- 2ZZ0
- Type
- protein
- Length
- 1,949 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thioredoxin reductase 1, cytoplasmic
- EC
- 1.8.1.9
- UniProt
- Q16881
- Ligands
- FAD, SO4
- Pockets
- 16 · best druggability 0.87
Structure
x-ray diffraction · 3 distinct chains · 32% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Thioredoxin reductase 1, cytoplasmic (EC 1.8.1.9) | protein | 491 | 32% helix, 25% strand | Q16881 |
| B, C | Thioredoxin reductase 1, cytoplasmic (EC 1.8.1.9) | protein | 487 | 32% helix, 25% strand | Q16881 |
| D | Thioredoxin reductase 1, cytoplasmic (EC 1.8.1.9) | protein | 484 | 33% helix, 25% strand | Q16881 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 4 copies · chains A, B, C, D
- SO4 · Sulfate ion · ion · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 981 | 0.87 | 0.88 | 122 | empty |
| 2 | 689 | 0.86 | 0.90 | 83 | empty |
| 3 | 715 | 0.84 | 0.88 | 85 | empty |
| 4 | 1041 | 0.82 | 0.83 | 111 | FAD, SO4 |
| 5 | 1039 | 0.81 | 0.82 | 112 | FAD, SO4 |
Interfaces
6 interfaces between chains.
- A–B · 3709 Ų buried · 29 hydrogen bonds · protein-protein
- C–D · 3508 Ų buried · 28 hydrogen bonds · protein-protein
- B–D · 747 Ų buried · 12 hydrogen bonds · protein-protein
- A–C · 600 Ų buried · 11 hydrogen bonds · protein-protein
- B–C · 174 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 2ZZ0 · Crystal structure of human thioredoxin reductase I (SeCys 498 Cys) · 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 Q16881
- Elsewhere: RCSB PDB 2ZZ0 · PDBe 2ZZ0 · UniProt Q16881
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