MolNFT v1 · #140323 · protein
Crystal structure of pseudomonas fluorescens kynurenine 3- monooxygenase in complex with L-kyn (semet derivative)
5Y77 · Kynurenine 3-monooxygenase: “Crystal structure of pseudomonas fluorescens kynurenine 3- monooxygenase in complex with L-kyn (semet…”. X-ray diffraction, 2 ligands (FAD, KYN), 9 pockets (best druggability 0.80). MolNFT v1 #140323 on…
- PDB
- 5Y77
- Type
- protein
- Length
- 906 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, KYN
- Pockets
- 9 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Kynurenine 3-monooxygenase (EC 1.14.13.9) | protein | 455 | 41% helix, 22% strand | Q84HF5 |
| B | Kynurenine 3-monooxygenase (EC 1.14.13.9) | protein | 451 | 41% helix, 22% strand | Q84HF5 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- KYN · (2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 991 | 0.80 | 0.82 | 87 | FAD, KYN |
| 2 | 615 | 0.80 | 0.85 | 82 | empty |
| 3 | 887 | 0.79 | 0.82 | 77 | FAD, KYN |
| 4 | 636 | 0.74 | 0.81 | 50 | empty |
| 5 | 71 | 0.35 | 0.77 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 569 Ų buried · 12 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 26 modified (engineered).
Compared structures
- 5Y77 · Crystal structure of Pseudomonas fluorescens Kynurenine 3-monooxygenase 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 B 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 5Y77 · PDBe 5Y77 · UniProt Q84HF5
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