Research workbench
Crystal structure of the flavin-dependent monooxygenase piee in complex with FAD and substrate
Analyse Crystal structure of the flavin-dependent monooxygenase piee in complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6U0S
- Type
- protein
- Length
- 3,476 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 2,4-dichlorophenol 6-monooxygenase
- UniProt
- W0C4C9
- Ligands
- FAD, PKS, CL
- Pockets
- 20 · best druggability 0.86
Structure
x-ray diffraction · 3 distinct chains · 35% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, D, E | 2,4-dichlorophenol 6-monooxygenase | protein | 579 | 36% helix, 25% strand | W0C4C9 |
| C | 2,4-dichlorophenol 6-monooxygenase | protein | 580 | 34% helix, 26% strand | W0C4C9 |
| F | 2,4-dichlorophenol 6-monooxygenase | protein | 580 | 34% helix, 23% strand | W0C4C9 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 6 copies · chains A, B, C, D, E, F
- PKS · 2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraen-1-yl]-6-methoxy-3-methylpyridin-4-ol · ligand · 6 copies · chains A, B, C, D, E, F
- CL · Chloride ion · ion · 11 copies · chains A, B, C, D, E, F
- 1PE · Pentaethylene glycol · additive · 6 copies · chains A, B, C, D, E, F
- GOL · Glycerol · additive · 6 copies · chains A, B, C, D, E, F
- PGE · Triethylene glycol · additive · 4 copies · chains A, F, B, C, D, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 887 | 0.86 | 0.88 | 91 | PGE |
| 2 | 1151 | 0.85 | 0.86 | 105 | PGE |
| 3 | 1042 | 0.85 | 0.86 | 95 | PGE |
| 4 | 902 | 0.84 | 0.86 | 91 | FAD, PKS |
| 5 | 960 | 0.84 | 0.85 | 93 | FAD, CL, PKS |
Interfaces
12 interfaces between chains.
- C–D · 1373 Ų buried · 13 hydrogen bonds · protein-protein
- E–F · 1356 Ų buried · 13 hydrogen bonds · protein-protein
- A–B · 1273 Ų buried · 13 hydrogen bonds · protein-protein
- B–C · 847 Ų buried · 9 hydrogen bonds · protein-protein
- D–E · 815 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 6U0S · Crystal structure of the flavin-dependent monooxygenase PieE in complex with FAD and… · 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 W0C4C9
- Elsewhere: RCSB PDB 6U0S · PDBe 6U0S · UniProt W0C4C9
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.