MolNFT v1 · #54648 · protein
Crystal structure of the mutant bacterial flavin containing monooxygenase (Y207S)
2XVI · Flavin-containing monooxygenase: “Crystal structure of the mutant bacterial flavin containing monooxygenase (Y207S)”. X-ray diffraction, 3 ligands (FAD, NO3, OXY), 12 pockets (best druggability 0.90). MolNFT v1 #54648 on GenesisL1…
- PDB
- 2XVI
- Type
- protein
- Length
- 1,337 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, OXY
- Pockets
- 12 · best druggability 0.90
Structure
x-ray diffraction · 2 distinct chains · 31% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Flavin-containing monooxygenase (EC 1.14.13.8) | protein | 445 | 30% helix, 21% strand | Q83XK4 |
| B, C | Flavin-containing monooxygenase (EC 1.14.13.8) | protein | 446 | 31% helix, 21% strand | Q83XK4 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 3 copies · chains A, B, C
- NO3 · Nitrate ion · ion · 3 copies · chains A, B, C
- OXY · Oxygen molecule · ion · 3 copies · chains A, B, C
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · 2 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1160 | 0.90 | 0.92 | 143 | FAD, NO3, OXY |
| 2 | 1068 | 0.82 | 0.83 | 106 | FAD, NO3, OXY |
| 3 | 156 | 0.78 | 0.95 | 34 | empty |
| 4 | 429 | 0.61 | 0.76 | 44 | MES |
| 5 | 219 | 0.57 | 0.79 | 32 | empty |
Interfaces
2 interfaces between chains.
- A–B · 1898 Ų buried · 16 hydrogen bonds · protein-protein
- B–C · 299 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 2XVI · Crystal structure of the mutant bacterial flavin containing monooxygenase (Y207S) · 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 2XVI · PDBe 2XVI · UniProt Q83XK4
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