MolNFT v1 · #53888 · protein
Thioredoxin glutathione reductase from schistosoma mansoni with the reduced C-terminal end
2X8C: “Thioredoxin glutathione reductase from schistosoma mansoni with the reduced C-terminal end”. X-ray diffraction, 1 ligand (FAD), 14 pockets (best druggability 0.85). MolNFT v1 #53888 on GenesisL1: 3D structure, binding sites and…
- PDB
- 2X8C
- Type
- protein
- Length
- 1,181 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thioredoxin glutathione reductase
- EC
- 1.6.4.5
- UniProt
- Q962Y6
- Ligands
- FAD
- Pockets
- 14 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 35% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Thioredoxin glutathione reductase (EC 1.6.4.5) | protein | 588 | 35% helix, 25% strand | Q962Y6 |
| B | Thioredoxin glutathione reductase (EC 1.6.4.5) | protein | 593 | 35% helix, 24% strand | Q962Y6 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- PGE · Triethylene glycol · additive · 3 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 569 | 0.85 | 0.90 | 60 | empty |
| 2 | 904 | 0.83 | 0.84 | 104 | FAD |
| 3 | 829 | 0.82 | 0.85 | 100 | FAD |
| 4 | 1044 | 0.80 | 0.81 | 80 | empty |
| 5 | 1016 | 0.76 | 0.78 | 76 | empty |
Interfaces
1 interface between chains.
- A–B · 3724 Ų buried · 32 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 2X8C · Thioredoxin glutathione reductase from Schistosoma mansoni with the reduced C-terminal end · 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 Q962Y6
- Elsewhere: RCSB PDB 2X8C · PDBe 2X8C · UniProt Q962Y6
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