MolNFT v1 · #87792 · protein
Crystal structure of the thioredoxin reductase from entamoeba histolytica with auranofin AU(I) bound to CYS286
4CBQ: “Crystal structure of the thioredoxin reductase from entamoeba histolytica with auranofin AU(I) bound to CYS286”. X-ray diffraction, 5 ligands (NDP, FAD, AU), 4 pockets (best druggability 0.79). MolNFT v1 #87792 on GenesisL1: 3D…
- PDB
- 4CBQ
- 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, CL
- Pockets
- 4 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 27% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Thioredoxin reductase (EC 1.8.1.9) | protein | 312 | 27% 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 · 5 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, 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 | 1120 | 0.79 | 0.80 | 92 | NDP, FAD |
| 2 | 835 | 0.75 | 0.79 | 88 | NDP, FAD |
| 3 | 329 | 0.60 | 0.78 | 39 | AU, CL |
| 4 | 83 | 0.38 | 0.77 | 16 | NDP |
Interfaces
1 interface between chains.
- A–B · 1577 Ų buried · 26 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 4CBQ · Crystal structure of the thioredoxin reductase from Entamoeba histolytica with auranofin… · 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 4CBQ · PDBe 4CBQ · UniProt C4LW95
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