Research workbench
Crystal structure of toluene 2,3-dioxygenase reductase
Analyse Crystal structure of toluene 2,3-dioxygenase reductase in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3EF6
- Type
- protein
- Length
- 400 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Toluene 1,2-dioxygenase system ferredoxin--NAD(+) reductase
- EC
- 1.18.1.3
- UniProt
- A5W4E9
- Ligands
- FAD, SO4
- Pockets
- 2 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 27% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Toluene 1,2-dioxygenase system ferredoxin--NAD(+) reductase (EC 1.18.1.3) | protein | 400 | 27% helix, 30% strand | A5W4E9 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · chains A
- SO4 · Sulfate ion · ion · 2 copies · chains A
- GOL · Glycerol · additive · 7 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 906 | 0.81 | 0.83 | 87 | FAD, SO4, GOL |
| 2 | 51 | 0.40 | 0.82 | 17 | empty |
Compared structures
- 3EF6 · Crystal structure of Toluene 2,3-Dioxygenase Reductase · the same entry in another collection · chain A against A, TM-score 1.00
- A5W4E9 · AlphaFold monomer V2.0 prediction for toluene 1,2-dioxygenase system ferredoxin--NAD(+)… · a predicted model of the same protein · chain A against A, TM-score 0.99
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 A5W4E9
- Elsewhere: RCSB PDB 3EF6 · PDBe 3EF6 · UniProt A5W4E9
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