MolNFT v1 · #104711 · protein
Crystal structure of nitroalkane oxidase from pseudomonas aeruginosa in mutant complex form
4QIT · Nitronate monooxygenase family protein: “Crystal structure of nitroalkane oxidase from pseudomonas aeruginosa in mutant complex form”. X-ray diffraction, 2 ligands (FMN, NIE), 8 pockets (best druggability 0.79). MolNFT v1 #104711 on…
- PDB
- 4QIT
- Type
- protein
- Length
- 699 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nitronate monooxygenase family protein
- EC
- 1.7.3.1
- UniProt
- T2E9U5
- Ligands
- FMN, NIE
- Pockets
- 8 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitronate monooxygenase family protein (EC 1.7.3.1) | protein | 350 | 39% helix, 13% strand | T2E9U5 |
| B | Nitronate monooxygenase family protein (EC 1.7.3.1) | protein | 349 | 40% helix, 13% strand | T2E9U5 |
Ligands and binding sites
- FMN · Flavin mononucleotide · ligand · 2 copies · chains A, B
- NIE · nitroethane · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 433 | 0.79 | 0.87 | 70 | FMN, NIE |
| 2 | 413 | 0.78 | 0.87 | 61 | FMN, NIE |
| 3 | 90 | 0.49 | 0.82 | 24 | empty |
| 4 | 207 | 0.44 | 0.73 | 34 | empty |
| 5 | 63 | 0.43 | 0.82 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 1404 Ų buried · 27 hydrogen bonds · protein-protein
Compared structures
- 4QIT · Crystal structure of Nitroalkane Oxidase from Pseudomonas aeruginosa in mutant complex… · 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 T2E9U5
- Elsewhere: RCSB PDB 4QIT · PDBe 4QIT · UniProt T2E9U5
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