MolNFT v1 · #85509 · protein
Structure of xenobiotic reductase B from pseudomonas putida in complex with tnt
4AEO: “Structure of xenobiotic reductase B from pseudomonas putida in complex with tnt”. X-ray diffraction, 3 ligands (FMN, TNL, SO4), 3 pockets (best druggability 0.64). MolNFT v1 #85509 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4AEO
- Type
- protein
- Length
- 698 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Xenobiotic reductase B
- UniProt
- Q88PD0
- Ligands
- FMN, TNL, SO4
- Pockets
- 3 · best druggability 0.64
Structure
x-ray diffraction · 1 distinct chain · 36% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Xenobiotic reductase B | protein | 349 | 36% helix, 16% strand | Q88PD0 |
Ligands and binding sites
- FMN · Flavin mononucleotide · ligand · 2 copies · chains A, B
- TNL · 2,4,6-trinitrotoluene · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 3 copies · chains A, B
- GOL · Glycerol · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 466 | 0.64 | 0.77 | 61 | GOL |
| 2 | 337 | 0.63 | 0.78 | 32 | FMN, TNL |
| 3 | 314 | 0.61 | 0.78 | 31 | FMN, TNL |
Interfaces
1 interface between chains.
- A–B · 377 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 4AEO · Structure of Xenobiotic Reductase B from Pseudomonas putida in complex with TNT · 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 Q88PD0
- Elsewhere: RCSB PDB 4AEO · PDBe 4AEO · UniProt Q88PD0
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.