MolNFT v1 · #81316 · protein
Crystal structure of an oxidoreductase from sinorhizobium meliloti 1021
3UN1 · Probable oxidoreductase: “Crystal structure of an oxidoreductase from sinorhizobium meliloti 1021”. X-ray diffraction, 1 ligand (PO4), 11 pockets (best druggability 0.86). MolNFT v1 #81316 on GenesisL1: 3D structure, binding sites…
- PDB
- 3UN1
- Type
- protein
- Length
- 946 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Probable oxidoreductase
- EC
- 1.1.1.100
- UniProt
- Q9EXU6
- Ligands
- PO4
- Pockets
- 11 · best druggability 0.86
Structure
x-ray diffraction · 4 distinct chains · 44% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Probable oxidoreductase (EC 1.1.1.100) | protein | 241 | 44% helix, 17% strand | Q9EXU6 |
| B | Probable oxidoreductase (EC 1.1.1.100) | protein | 235 | 43% helix, 18% strand | Q9EXU6 |
| C | Probable oxidoreductase (EC 1.1.1.100) | protein | 234 | 43% helix, 18% strand | Q9EXU6 |
| D | Probable oxidoreductase (EC 1.1.1.100) | protein | 236 | 44% helix, 18% strand | Q9EXU6 |
Ligands and binding sites
- PO4 · Phosphate ion · ion · 2 copies · chains A, C, D, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 707 | 0.86 | 0.90 | 51 | PO4 |
| 2 | 426 | 0.72 | 0.82 | 39 | empty |
| 3 | 468 | 0.72 | 0.81 | 44 | empty |
| 4 | 498 | 0.71 | 0.80 | 43 | empty |
| 5 | 342 | 0.70 | 0.83 | 33 | empty |
Interfaces
6 interfaces between chains.
- A–B · 1671 Ų buried · 13 hydrogen bonds · protein-protein
- C–D · 1662 Ų buried · 12 hydrogen bonds · protein-protein
- A–D · 1428 Ų buried · 13 hydrogen bonds · protein-protein
- B–C · 1425 Ų buried · 15 hydrogen bonds · protein-protein
- A–C · 494 Ų buried · 10 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 30 modified (engineered).
Compared structures
- 3UN1 · Crystal structure of an oxidoreductase from Sinorhizobium meliloti 1021 · 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 Q9EXU6
- Elsewhere: RCSB PDB 3UN1 · PDBe 3UN1 · UniProt Q9EXU6
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