MolNFT v1 · #16402 · protein
Crystal structure of E. COLI hypothetical oxidoreductase yiak northeast structural genomics consortium target ER82.
1NXU: “Crystal structure of E. COLI hypothetical oxidoreductase yiak northeast structural genomics consortium target…”. X-ray diffraction, 1 ligand (SO4), 6 pockets (best druggability 0.78). MolNFT v1 #16402 on GenesisL1: 3D structure…
- PDB
- 1NXU
- Type
- protein
- Length
- 665 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hypothetical oxidoreductase yiak
- EC
- 1.1.1.-
- UniProt
- P37672
- Ligands
- SO4
- Pockets
- 6 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hypothetical oxidoreductase yiak (EC 1.1.1.-) | protein | 332 | 45% helix, 18% strand | P37672 |
| B | Hypothetical oxidoreductase yiak (EC 1.1.1.-) | protein | 333 | 44% helix, 18% strand | P37672 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 86 | 0.78 | 0.98 | 22 | empty |
| 2 | 789 | 0.75 | 0.79 | 85 | SO4 |
| 3 | 655 | 0.72 | 0.79 | 61 | SO4 |
| 4 | 283 | 0.63 | 0.80 | 36 | SO4 |
| 5 | 154 | 0.50 | 0.78 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 3683 Ų buried · 38 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 30 modified (engineered).
Compared structures
- 1NXU · Crystal structure of E. COLI hypothetical oxidoreductase yiak northeast structural… · the same entry in another collection · chain A against A, TM-score 1.00
- P37672 · AlphaFold monomer V2.0 prediction for 2,3-diketo-L-gulonate reductase (P37672) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 P37672
- Elsewhere: RCSB PDB 1NXU · PDBe 1NXU · UniProt P37672
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