MolNFT v1 · #127811 · protein
Pseudomonas fluorescens kynurenine 3-monooxygenase (kmo) in complex with 3-(5,6-dichloro-2-oxo-2,3-dihydro-1,3-benzoxazol-3-YL)PROPANOIC acid
5N7T: “Pseudomonas fluorescens kynurenine 3-monooxygenase (kmo) in complex with…”. X-ray diffraction, 3 ligands (FAD, JHY, CL), 8 pockets (best druggability 0.79). MolNFT v1 #127811 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 5N7T
- Type
- protein
- Length
- 899 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Kynurenine 3-monooxygenase
- EC
- 1.14.13.9
- UniProt
- Q84HF5
- Ligands
- FAD, JHY, CL
- Pockets
- 8 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Kynurenine 3-monooxygenase (EC 1.14.13.9) | protein | 448 | 41% helix, 21% strand | Q84HF5 |
| B | Kynurenine 3-monooxygenase (EC 1.14.13.9) | protein | 451 | 43% helix, 21% strand | Q84HF5 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- JHY · 3-(5,6-dichloro-2-oxobenzo[d]oxazol-3(2H)-yl)propanoic acid · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, B
- GOL · Glycerol · additive · 8 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, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 925 | 0.79 | 0.81 | 84 | FAD, CL, JHY, GOL |
| 2 | 950 | 0.78 | 0.80 | 93 | FAD, CL, JHY, GOL |
| 3 | 436 | 0.75 | 0.85 | 33 | GOL |
| 4 | 425 | 0.74 | 0.84 | 43 | empty |
| 5 | 521 | 0.72 | 0.81 | 32 | GOL |
Interfaces
1 interface between chains.
- A–B · 454 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 5N7T · Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- Q84HF5 · AlphaFold monomer V2.0 prediction for kynurenine 3-monooxygenase (Q84HF5) · 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 Q84HF5
- Elsewhere: RCSB PDB 5N7T · PDBe 5N7T · UniProt Q84HF5
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