MolNFT v2 · #222150 · protein
Structure of an FMO from Bacillus niacini
8UIU · Flavin monooxygenase: “Structure of an FMO from Bacillus niacini”. X-ray diffraction at 3.14, 2 ligands (DR9, FAD), 20 pockets (best druggability 0.83). MolNFT v2 #222150 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 8UIU
- Type
- protein
- Length
- 1,228 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 3.14
- Source
- Neobacillus niacini
- Molecule
- Flavin monooxygenase
- Ligands
- DR9, FAD
- Pockets
- 20 · best druggability 0.83
Structure
x-ray diffraction · resolution 3.14 · 3 distinct chains · 36% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Flavin monooxygenase | protein | 412 | 37% helix, 27% strand | — |
| B | Flavin monooxygenase | protein | 410 | 36% helix, 25% strand | — |
| C | Flavin monooxygenase | protein | 406 | 37% helix, 26% strand | — |
Ligands and binding sites
- DR9 · 1-cis-9-octadecanoyl-2-cis-9-hexadecanoyl phosphatidyl glycerol · ligand · 3 copies · chains A, C, B
- FAD · Flavin-adenine dinucleotide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 15 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1063 | 0.83 | 0.83 | 69 | DR9 |
| 2 | 848 | 0.81 | 0.83 | 84 | FAD |
| 3 | 777 | 0.79 | 0.82 | 62 | DR9 |
| 4 | 468 | 0.73 | 0.82 | 56 | empty |
| 5 | 181 | 0.72 | 0.89 | 31 | empty |
Interfaces
3 interfaces between chains.
- A–B · 469 Ų buried · 0 hydrogen bonds · protein-protein
- B–C · 469 Ų buried · 1 hydrogen bond · protein-protein
- A–C · 324 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 33 modified (engineered).
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Elsewhere: RCSB PDB 8UIU · PDBe 8UIU
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