Research workbench
Thioredoxin glutathione reductase from schistosoma mansoni in complex with 3-(3-methoxyquinoxalin-2-YL)PROPANOIC acid at 24 hours of soaking
Analyse Thioredoxin glutathione reductase from schistosoma mansoni in complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7NPX
- Type
- protein
- Length
- 1,179 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thioredoxin glutathione reductase
- EC
- 1.6.4.5
- UniProt
- Q962Y6
- Ligands
- FAD, EY7, K, CL
- Pockets
- 13 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 37% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Thioredoxin glutathione reductase (EC 1.6.4.5) | protein | 589 | 37% helix, 25% strand | Q962Y6 |
| B | Thioredoxin glutathione reductase (EC 1.6.4.5) | protein | 590 | 37% helix, 25% strand | Q962Y6 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- EY7 · 3-(3-methoxyquinoxalin-2-yl)propanoic acid · ligand · 2 copies · chains A, B
- K · Potassium ion · metal · 4 copies · chains A, B
- CL · Chloride ion · ion · 4 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · 4 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 540 | 0.86 | 0.92 | 59 | CL |
| 2 | 908 | 0.82 | 0.84 | 104 | FAD, PEG, K |
| 3 | 917 | 0.82 | 0.84 | 101 | FAD |
| 4 | 974 | 0.78 | 0.80 | 75 | K |
| 5 | 1174 | 0.76 | 0.78 | 85 | K |
Interfaces
1 interface between chains.
- A–B · 3640 Ų buried · 30 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 7NPX · Thioredoxin glutathione reductase from Schistosoma mansoni 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 Q962Y6
- Elsewhere: RCSB PDB 7NPX · PDBe 7NPX · UniProt Q962Y6
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