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The crystal structure of P.fluorescens Kynurenine 3-monooxygenase (KMO) in complex with competitive inhibitor No. 1h
Analyse The crystal structure of P.fluorescens Kynurenine 3-monooxygenase (KMO) in… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6FPH
- Type
- protein
- Length
- 880 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2
- Source
- Pseudomonas fluorescens
- Molecule
- Kynurenine 3-monooxygenase
- EC
- 1.14.13.9
- UniProt
- Q84HF5
- Ligands
- FAD, E1W, CL
- Pockets
- 6 · best druggability 0.84
Structure
x-ray diffraction · resolution 2 · 2 distinct chains · 42% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Kynurenine 3-monooxygenase (EC 1.14.13.9) | protein | 439 | 42% helix, 22% strand | Q84HF5 |
| B | Kynurenine 3-monooxygenase (EC 1.14.13.9) | protein | 441 | 41% helix, 23% strand | Q84HF5 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- E1W · 6-chloranyl-5,7-dimethyl-4-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)-1,4-benzoxazin-3-one · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 838 | 0.84 | 0.86 | 90 | FAD, CL, E1W |
| 2 | 1198 | 0.81 | 0.82 | 103 | FAD, CL, E1W |
| 3 | 277 | 0.75 | 0.88 | 33 | empty |
| 4 | 62 | 0.34 | 0.77 | 16 | empty |
| 5 | 75 | 0.34 | 0.75 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 563 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 6FPH · The crystal structure of P.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 6FPH · PDBe 6FPH · UniProt Q84HF5
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