MolNFT v1 · #172040 · protein
Thioredoxin glutathione reductase from schistosoma mansoni in complex with 2-methylindole-3-acetic acid
6ZP3: “Thioredoxin glutathione reductase from schistosoma mansoni in complex with 2-methylindole-3-acetic acid”. X-ray diffraction, 4 ligands (FAD, QN5, K), 6 pockets (best druggability 0.82). MolNFT v1 #172040 on GenesisL1: 3D structure…
- PDB
- 6ZP3
- 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, QN5, K, CA
- Pockets
- 6 · 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 1.8.1.9) | protein | 588 | 37% helix, 24% strand | G4V8J4 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · chains A
- QN5 · 2-(2-methyl-1~{H}-indol-3-yl)ethanoic acid · ligand · chains A
- K · Potassium ion · metal · chains A
- CA · Calcium ion · metal · chains A
- PG4 · Tetraethylene glycol · additive · chains A
- DMS · Dimethyl sulfoxide · additive · chains A
- PEG · Di(hydroxyethyl)ether · additive · chains A
- DTT · 2,3-dihydroxy-1,4-dithiobutane · 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
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 | 1047 | 0.82 | 0.83 | 111 | FAD, K, DTT |
| 2 | 156 | 0.52 | 0.79 | 28 | empty |
| 3 | 125 | 0.45 | 0.77 | 19 | empty |
| 4 | 104 | 0.43 | 0.78 | 22 | empty |
| 5 | 78 | 0.41 | 0.79 | 25 | empty |
Modifications
Observed in the structure: 1 covalent, 1 disulfide (additive adduct, disulfide).
Compared structures
- 6ZP3 · 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 6ZP3 · PDBe 6ZP3 · UniProt G4V8J4
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