MolNFT v1 · #144318 · protein
Aspergillus fumigatus thioredoxin reductase
6BPY: “Aspergillus fumigatus thioredoxin reductase”. X-ray diffraction, 3 ligands (FAD, NAP, MLT), 9 pockets (best druggability 0.83). MolNFT v1 #144318 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6BPY
- Type
- protein
- Length
- 643 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thioredoxin reductase
- EC
- 1.8.1.9
- UniProt
- A0A229Y1X4
- Ligands
- FAD, NAP, MLT
- Pockets
- 9 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 26% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Thioredoxin reductase (EC 1.8.1.9) | protein | 324 | 26% helix, 27% strand | A0A229Y1X4 |
| B | Thioredoxin reductase (EC 1.8.1.9) | protein | 319 | 26% helix, 27% strand | A0A229Y1X4 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- MLT · D-malate · ligand · chains A, B
- FMT · Formic acid · additive · 7 copies · chains A, B
- MLI · Malonate ion · additive · 5 copies · chains A, B
- ACT · Acetate ion · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 422 | 0.83 | 0.91 | 72 | FAD |
| 2 | 412 | 0.76 | 0.86 | 53 | FAD |
| 3 | 389 | 0.74 | 0.85 | 44 | MLT |
| 4 | 340 | 0.67 | 0.81 | 39 | MLI, FMT |
| 5 | 359 | 0.65 | 0.80 | 38 | MLI, FMT |
Interfaces
1 interface between chains.
- A–B · 2228 Ų buried · 37 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 6BPY · Aspergillus fumigatus Thioredoxin Reductase · 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 A0A229Y1X4
- Elsewhere: RCSB PDB 6BPY · PDBe 6BPY · UniProt A0A229Y1X4
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