MolNFT v1 · #54644 · protein
Crystal structure of bacterial flavin-containing monooxygenase
2XVE: “Crystal structure of bacterial flavin-containing monooxygenase”. X-ray diffraction, 2 ligands (FAD, NO3), 14 pockets (best druggability 0.91). MolNFT v1 #54644 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 2XVE
- Type
- protein
- Length
- 1,335 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Flavin-containing monooxygenase
- EC
- 1.14.13.8
- UniProt
- Q83XK4
- Ligands
- FAD, NO3
- Pockets
- 14 · best druggability 0.91
Structure
x-ray diffraction · 3 distinct chains · 30% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Flavin-containing monooxygenase (EC 1.14.13.8) | protein | 445 | 31% helix, 20% strand | Q83XK4 |
| B | Flavin-containing monooxygenase (EC 1.14.13.8) | protein | 446 | 30% helix, 20% strand | Q83XK4 |
| C | Flavin-containing monooxygenase (EC 1.14.13.8) | protein | 444 | 30% helix, 21% strand | Q83XK4 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains B, C
- NO3 · Nitrate ion · ion · 4 copies · chains A, B, C
- GOL · Glycerol · additive · 3 copies · chains B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1188 | 0.91 | 0.93 | 157 | FAD, NO3, GOL |
| 2 | 937 | 0.84 | 0.86 | 100 | FAD, GOL |
| 3 | 171 | 0.80 | 0.96 | 34 | empty |
| 4 | 455 | 0.63 | 0.77 | 47 | empty |
| 5 | 252 | 0.60 | 0.80 | 30 | empty |
Interfaces
2 interfaces between chains.
- A–B · 1913 Ų buried · 18 hydrogen bonds · protein-protein
- B–C · 294 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 2XVE · Crystal structure of bacterial flavin-containing monooxygenase · 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 Q83XK4
- Elsewhere: RCSB PDB 2XVE · PDBe 2XVE · UniProt Q83XK4
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