MolNFT v1 · #53920 · protein
Thioredoxin glutathione reductase from schistosoma mansoni in complex with NADPH
2X99: “Thioredoxin glutathione reductase from schistosoma mansoni in complex with NADPH”. X-ray diffraction, 4 ligands (GSH, FAD, NDP), 6 pockets (best druggability 0.82). MolNFT v1 #53920 on GenesisL1: 3D structure, binding sites and…
- PDB
- 2X99
- Type
- protein
- Length
- 587 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thioredoxin glutathione reductase
- EC
- 1.6.4.5
- UniProt
- Q962Y6
- Ligands
- GSH, FAD, NDP, CA
- Pockets
- 6 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Thioredoxin glutathione reductase (EC 1.6.4.5) | protein | 587 | 38% helix, 25% strand | Q962Y6 |
Ligands and binding sites
- GSH · Glutathione · ligand · 2 copies · chains A
- FAD · Flavin-adenine dinucleotide · ligand · chains A
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
- CA · Calcium ion · metal · chains A
- PEG · Di(hydroxyethyl)ether · additive · 6 copies · chains A
- PG4 · Tetraethylene glycol · additive · 5 copies · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1131 | 0.82 | 0.83 | 113 | FAD, NDP, GSH |
| 2 | 158 | 0.51 | 0.79 | 19 | PEG |
| 3 | 107 | 0.43 | 0.78 | 17 | PEG |
| 4 | 73 | 0.39 | 0.78 | 19 | empty |
| 5 | 82 | 0.38 | 0.77 | 16 | empty |
Modifications
Observed in the structure: 1 covalent, 1 disulfide (covalent ligand, disulfide).
Compared structures
- 2X99 · Thioredoxin glutathione reductase from Schistosoma mansoni in complex with NADPH · 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 Q962Y6
- Elsewhere: RCSB PDB 2X99 · PDBe 2X99 · UniProt Q962Y6
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