Research workbench
Thioredoxin glutathione reductase from schistosoma mansoni in complex with 4-hydroxy-7-methyl-1,8-naphthyridine-3-carboxylic acid
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
- 7B02
- Type
- protein
- Length
- 593 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
- FAD, SJN, K, NA, CL
- Pockets
- 7 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Thioredoxin glutathione reductase (EC 1.6.4.5) | protein | 593 | 37% helix, 24% strand | Q962Y6 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · chains A
- SJN · 4-Hydroxy-7-methyl-1,8-naphthyridine-3-carboxylic acid · ligand · chains A
- K · Potassium ion · metal · chains A
- NA · Sodium ion · metal · chains A
- CL · Chloride ion · ion · chains A
- PEG · Di(hydroxyethyl)ether · additive · 4 copies · chains A
- DMS · Dimethyl sulfoxide · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1003 | 0.82 | 0.83 | 110 | FAD, DMS, PEG |
| 2 | 321 | 0.58 | 0.77 | 47 | empty |
| 3 | 98 | 0.44 | 0.79 | 20 | empty |
| 4 | 72 | 0.40 | 0.79 | 22 | empty |
| 5 | 62 | 0.38 | 0.79 | 14 | empty |
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 7B02 · 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 7B02 · PDBe 7B02 · UniProt Q962Y6
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