MolNFT v1 · #17104 · protein
Crystal structure of the alkylsulfatase atsk, a non-heme FE(II) alphaketoglutarate dependent dioxygenase in complex with fe, alphaketoglutarate and 2-ethyl-1-hexanesulfuric acid
1OIK · Putative alkylsulfatase atsk: “Crystal structure of the alkylsulfatase atsk, a non-heme FE(II) alphaketoglutarate dependent dioxygenase in…”. X-ray diffraction, 3 ligands (C26, AKG, FE2), 4 pockets (best druggability 0.62). MolNFT…
- PDB
- 1OIK
- Type
- protein
- Length
- 494 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative alkylsulfatase atsk
- UniProt
- Q9WWU5
- Ligands
- C26, AKG, FE2
- Pockets
- 4 · best druggability 0.62
Structure
x-ray diffraction · 2 distinct chains · 22% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Putative alkylsulfatase atsk | protein | 240 | 23% helix, 30% strand | Q9WWU5 |
| D | Putative alkylsulfatase atsk | protein | 254 | 22% helix, 30% strand | Q9WWU5 |
Ligands and binding sites
- C26 · (2R)-2-ethyl-1-hexanesulfonic acid · ligand · 2 copies · chains A, D
- AKG · 2-oxoglutaric acid · ligand · 2 copies · chains A, D
- FE2 · Fe (II) ion · metal · 2 copies · chains A, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 263 | 0.62 | 0.80 | 25 | empty |
| 2 | 197 | 0.60 | 0.81 | 28 | AKG, C26 |
| 3 | 192 | 0.46 | 0.74 | 27 | empty |
| 4 | 85 | 0.42 | 0.79 | 18 | AKG, FE2 |
Interfaces
1 interface between chains.
- A–D · 880 Ų buried · 20 hydrogen bonds · protein-protein
Compared structures
- 1OIK · Crystal structure of the alkylsulfatase AtsK, a non-heme Fe(II) alphaketoglutarate… · the same entry in another collection · chain A against A, TM-score 1.00
- Q9WWU5 · AlphaFold monomer V2.0 prediction for alpha-ketoglutarate-dependent sulfate ester… · a predicted model of the same protein · chain D 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 Q9WWU5
- Elsewhere: RCSB PDB 1OIK · PDBe 1OIK · UniProt Q9WWU5
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