MolNFT v1 · #104242 · protein
Crystal structure of nitronate monooxygenase from pseudomonas aeruginosa PAO1
4Q4K: “Crystal structure of nitronate monooxygenase from pseudomonas aeruginosa PAO1”. X-ray diffraction, 1 ligand (FMN), 5 pockets (best druggability 0.78). MolNFT v1 #104242 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4Q4K
- Type
- protein
- Length
- 701 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nitronate monooxygenase
- EC
- 1.13.12.16
- UniProt
- Q9HWH9
- Ligands
- FMN
- Pockets
- 5 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitronate monooxygenase (EC 1.13.12.16) | protein | 351 | 40% helix, 13% strand | Q9HWH9 |
| B | Nitronate monooxygenase (EC 1.13.12.16) | protein | 350 | 40% helix, 13% strand | Q9HWH9 |
Ligands and binding sites
- FMN · Flavin mononucleotide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 379 | 0.78 | 0.87 | 60 | FMN |
| 2 | 389 | 0.77 | 0.87 | 58 | FMN |
| 3 | 383 | 0.57 | 0.75 | 58 | empty |
| 4 | 55 | 0.33 | 0.77 | 17 | empty |
| 5 | 53 | 0.31 | 0.77 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 1444 Ų buried · 20 hydrogen bonds · protein-protein
Compared structures
- 4Q4K · Crystal structure of nitronate monooxygenase from Pseudomonas aeruginosa PAO1 · the same entry in another collection · chain A against A, TM-score 1.00
- Q9HWH9 · AlphaFold monomer V2.0 prediction for nitronate monooxygenase (Q9HWH9) · a predicted model of the same protein · 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 Q9HWH9
- Elsewhere: RCSB PDB 4Q4K · PDBe 4Q4K · UniProt Q9HWH9
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