Research workbench
Crystal structure of NADP(H):HUMAN thioredoxin reductase I
Analyse Crystal structure of NADP(H):HUMAN thioredoxin reductase I in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2ZZC
- Type
- protein
- Length
- 1,938 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, NAP
- Pockets
- 20 · best druggability 0.89
Structure
x-ray diffraction · 2 distinct chains · 33% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Thioredoxin reductase 1, cytoplasmic (EC 1.8.1.9) | protein | 485 | 33% helix, 26% strand | Q16881 |
| B, D | Thioredoxin reductase 1, cytoplasmic (EC 1.8.1.9) | protein | 484 | 33% helix, 26% strand | Q16881 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 4 copies · chains A, B, C, D
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1138 | 0.89 | 0.90 | 138 | empty |
| 2 | 977 | 0.87 | 0.89 | 120 | empty |
| 3 | 1062 | 0.81 | 0.83 | 114 | FAD, NAP |
| 4 | 1088 | 0.81 | 0.82 | 112 | FAD, NAP |
| 5 | 1131 | 0.81 | 0.82 | 113 | FAD, NAP |
Interfaces
6 interfaces between chains.
- A–B · 3566 Ų buried · 31 hydrogen bonds · protein-protein
- C–D · 3502 Ų buried · 24 hydrogen bonds · protein-protein
- B–D · 699 Ų buried · 9 hydrogen bonds · protein-protein
- A–C · 620 Ų buried · 8 hydrogen bonds · protein-protein
- A–D · 145 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 2ZZC · Crystal structure of NADP(H):human thioredoxin reductase I · 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 2ZZC · PDBe 2ZZC · UniProt Q16881
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