MolNFT v1 · #95936 · protein
Structure of plasmodium falciparum thioredoxin reductase-thioredoxin complex
4J56 · Thioredoxin reductase 2: “Structure of plasmodium falciparum thioredoxin reductase-thioredoxin complex”. X-ray diffraction, 1 ligand (FAD), 20 pockets (best druggability 0.86). MolNFT v1 #95936 on GenesisL1: 3D structure, binding…
- PDB
- 4J56
- Type
- protein
- Length
- 2,436 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thioredoxin reductase 2; Thioredoxin
- EC
- 1.8.1.9
- UniProt
- P61076, Q7KQL8
- Ligands
- FAD
- Pockets
- 20 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 35% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Thioredoxin reductase 2 (EC 1.8.1.9) | protein | 504 | 33% helix, 27% strand | P61076 |
| E, F, G, H | Thioredoxin | protein | 105 | 44% helix, 29% strand | Q7KQL8 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · 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, 15 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1063 | 0.86 | 0.87 | 121 | empty |
| 2 | 1077 | 0.85 | 0.86 | 119 | empty |
| 3 | 831 | 0.85 | 0.87 | 124 | FAD |
| 4 | 830 | 0.80 | 0.83 | 104 | FAD |
| 5 | 834 | 0.80 | 0.83 | 101 | FAD |
Interfaces
13 interfaces between chains.
- A–B · 3767 Ų buried · 43 hydrogen bonds · protein-protein
- C–D · 3757 Ų buried · 45 hydrogen bonds · protein-protein
- A–C · 517 Ų buried · 5 hydrogen bonds · protein-protein
- C–G · 446 Ų buried · 6 hydrogen bonds · protein-protein
- B–F · 440 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 disulfide (disulfide).
Compared structures
- 4J56 · Structure of Plasmodium falciparum thioredoxin reductase-thioredoxin complex · the same entry in another collection · chain H against H, TM-score 1.00
- P61076 · AlphaFold monomer V2.0 prediction for thioredoxin reductase 2 (P61076) · a predicted model of the same protein · chain A against A, TM-score 1.00
- Q7KQL8 · AlphaFold monomer V2.0 prediction for thioredoxin (Q7KQL8) · a predicted model of the same protein · chain E against A, TM-score 0.97
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 P61076
- Every structure of UniProt Q7KQL8
- Elsewhere: RCSB PDB 4J56 · PDBe 4J56 · UniProt P61076 · UniProt Q7KQL8
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.