MolNFT v1 · #137955 · protein
Crystal structure of thioredoxin reductase from cryptococcus neoformans in complex with FAD (fo conformation)
5W4C: “Crystal structure of thioredoxin reductase from cryptococcus neoformans in complex with FAD (fo conformation)”. X-ray diffraction, 2 ligands (FAD, CA), 6 pockets (best druggability 0.79). MolNFT v1 #137955 on GenesisL1: 3D…
- PDB
- 5W4C
- Type
- protein
- Length
- 694 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thioredoxin reductase
- EC
- 1.8.1.9
- UniProt
- J9VRX9
- Ligands
- FAD, CA
- Pockets
- 6 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 28% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Thioredoxin reductase (EC 1.8.1.9) | protein | 356 | 28% helix, 25% strand | J9VRX9 |
| B | Thioredoxin reductase (EC 1.8.1.9) | protein | 338 | 29% helix, 26% strand | J9VRX9 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- CA · Calcium ion · metal · 3 copies · chains A, B
- GOL · Glycerol · additive · 2 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · chains A
- ACT · Acetate ion · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1057 | 0.79 | 0.81 | 93 | FAD, PEG |
| 2 | 589 | 0.78 | 0.84 | 78 | FAD |
| 3 | 449 | 0.73 | 0.83 | 47 | GOL |
| 4 | 112 | 0.47 | 0.80 | 25 | empty |
| 5 | 62 | 0.32 | 0.75 | 12 | empty |
Interfaces
1 interface between chains.
- A–B · 2720 Ų buried · 50 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 5W4C · Crystal structure of thioredoxin reductase from Cryptococcus neoformans in complex with… · 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 J9VRX9
- Elsewhere: RCSB PDB 5W4C · PDBe 5W4C · UniProt J9VRX9
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.