MolNFT v1 · #61023 · protein
Nitroalkane oxidase: mutant D402N crystallized with 1-nitrohexane
3D9D: “Nitroalkane oxidase: mutant D402N crystallized with 1-nitrohexane”. X-ray diffraction, 2 ligands (FAD, N6C), 17 pockets (best druggability 0.88). MolNFT v1 #61023 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3D9D
- Type
- protein
- Length
- 1,724 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nitroalkane oxidase
- EC
- 1.7.3.1
- UniProt
- Q8X1D8
- Ligands
- FAD, N6C
- Pockets
- 17 · best druggability 0.88
Structure
x-ray diffraction · 3 distinct chains · 54% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitroalkane oxidase (EC 1.7.3.1) | protein | 432 | 53% helix, 12% strand | Q8X1D8 |
| B, D | Nitroalkane oxidase (EC 1.7.3.1) | protein | 431 | 54% helix, 12% strand | Q8X1D8 |
| C | Nitroalkane oxidase (EC 1.7.3.1) | protein | 430 | 54% helix, 12% strand | Q8X1D8 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 4 copies · chains A, B, C, D
- N6C · 1-nitrohexane · ligand · 4 copies · chains A, B, C, D
- GOL · Glycerol · additive · 8 copies · chains A, C, B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
17 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1148 | 0.88 | 0.89 | 136 | FAD, N6C, GOL |
| 2 | 760 | 0.86 | 0.88 | 91 | FAD, N6C, GOL |
| 3 | 777 | 0.85 | 0.88 | 97 | FAD, N6C, GOL |
| 4 | 723 | 0.85 | 0.88 | 92 | FAD, N6C, GOL |
| 5 | 506 | 0.65 | 0.77 | 53 | empty |
Interfaces
6 interfaces between chains.
- A–C · 2724 Ų buried · 36 hydrogen bonds · protein-protein
- B–D · 2701 Ų buried · 37 hydrogen bonds · protein-protein
- C–D · 2133 Ų buried · 34 hydrogen bonds · protein-protein
- A–B · 2120 Ų buried · 29 hydrogen bonds · protein-protein
- A–D · 206 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
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 Q8X1D8
- Elsewhere: RCSB PDB 3D9D · PDBe 3D9D · UniProt Q8X1D8
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