Research workbench
Crystal structure of the mutant C140S,C286Q thioredoxin reductase from entamoeba histolytica
Analyse Crystal structure of the mutant C140S,C286Q thioredoxin reductase from… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4UP3
- Type
- protein
- Length
- 624 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thioredoxin reductase
- EC
- 1.8.1.9
- UniProt
- C4LW95
- Ligands
- FAD, NDP
- Pockets
- 3 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 28% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Thioredoxin reductase (EC 1.8.1.9) | protein | 312 | 28% helix, 29% strand | C4LW95 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1006 | 0.78 | 0.80 | 94 | FAD, NDP |
| 2 | 833 | 0.75 | 0.79 | 94 | FAD, NDP |
| 3 | 303 | 0.57 | 0.77 | 43 | empty |
Interfaces
1 interface between chains.
- A–B · 1581 Ų buried · 22 hydrogen bonds · protein-protein
Compared structures
- 4UP3 · Crystal structure of the mutant C140S,C286Q thioredoxin reductase from Entamoeba… · 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 C4LW95
- Elsewhere: RCSB PDB 4UP3 · PDBe 4UP3 · UniProt C4LW95
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