MolNFT v1 · #85234 · protein
Crystal structure of the thioredoxin reductase from entamoeba histolytica with aucn
4A65: “Crystal structure of the thioredoxin reductase from entamoeba histolytica with aucn”. X-ray diffraction, 4 ligands (NDP, FAD, AU), 4 pockets (best druggability 0.80). MolNFT v1 #85234 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4A65
- 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
- NDP, FAD, AU, SO4
- Pockets
- 4 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 28% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Thioredoxin reductase (EC 1.8.1.9) | protein | 311 | 28% helix, 29% strand | C4LW95 |
| B | Thioredoxin reductase (EC 1.8.1.9) | protein | 313 | 28% helix, 29% strand | C4LW95 |
Ligands and binding sites
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- AU · Gold ion · metal · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 2 copies · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1117 | 0.80 | 0.82 | 100 | NDP, FAD |
| 2 | 924 | 0.75 | 0.79 | 90 | FAD |
| 3 | 357 | 0.60 | 0.77 | 39 | AU |
| 4 | 69 | 0.36 | 0.78 | 15 | NDP |
Interfaces
1 interface between chains.
- A–B · 1583 Ų buried · 25 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 4A65 · Crystal structure of the thioredoxin reductase from Entamoeba histolytica with AuCN · 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 4A65 · PDBe 4A65 · UniProt C4LW95
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