MolNFT v1 · #163128 · protein
Thioredoxin glutathione reductase from schistosoma mansoni in complex with 1-[(DIMETHYLAMINO)METHYL]-2-naphthol at 1 hour of soaking
6RTJ: “Thioredoxin glutathione reductase from schistosoma mansoni in complex with…”. X-ray diffraction, 3 ligands (FAD, FXH, CA), 7 pockets (best druggability 0.80). MolNFT v1 #163128 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 6RTJ
- Type
- protein
- Length
- 588 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thioredoxin glutathione reductase
- EC
- 1.8.1.9
- UniProt
- G4V8J4
- Ligands
- FAD, FXH, CA
- Pockets
- 7 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Thioredoxin glutathione reductase (EC 1.8.1.9) | protein | 588 | 37% helix, 25% strand | G4V8J4 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · chains A
- FXH · 1-[(dimethylamino)methyl]naphthalen-2-ol · ligand · chains A
- CA · Calcium ion · metal · chains A
- PG4 · Tetraethylene glycol · additive · chains A
- PGE · Triethylene glycol · 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 | 1122 | 0.80 | 0.82 | 106 | FAD |
| 2 | 154 | 0.52 | 0.79 | 25 | empty |
| 3 | 110 | 0.43 | 0.78 | 20 | empty |
| 4 | 69 | 0.41 | 0.80 | 25 | empty |
| 5 | 50 | 0.35 | 0.79 | 12 | empty |
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 6RTJ · 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 G4V8J4
- Elsewhere: RCSB PDB 6RTJ · PDBe 6RTJ · UniProt G4V8J4
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