Research workbench
Crystal structure of hydroxyethylthiazole kinase in the R3 form with hydroxyethylthiazole
Analyse Crystal structure of hydroxyethylthiazole kinase in the R3 form with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1EKK
- Type
- protein
- Length
- 538 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hydroxyethylthiazole kinase
- EC
- 2.7.1.50
- UniProt
- P39593
- Ligands
- TZE, SO2
- Pockets
- 4 · best druggability 0.67
Structure
x-ray diffraction · 1 distinct chain · 54% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Hydroxyethylthiazole kinase (EC 2.7.1.50) | protein | 269 | 54% helix, 16% strand | P39593 |
Ligands and binding sites
- TZE · 2-(4-methyl-thiazol-5-yl)-ethanol · ligand · 2 copies · chains A, B
- SO2 · Sulfur dioxide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 506 | 0.67 | 0.78 | 55 | TZE |
| 2 | 373 | 0.63 | 0.78 | 31 | empty |
| 3 | 114 | 0.51 | 0.81 | 23 | empty |
| 4 | 61 | 0.25 | 0.72 | 21 | empty |
Modifications
Observed in the structure: 2 modified (oxidation).
Compared structures
- 1EKK · Crystal structure of hydroxyethylthiazole kinase in the R3 form with hydroxyethylthiazole · the same entry in another collection · chain A against A, TM-score 1.00
- P39593 · AlphaFold monomer V2.0 prediction for hydroxyethylthiazole kinase (P39593) · a predicted model of the same protein · chain A against A, TM-score 0.97
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 P39593
- Elsewhere: RCSB PDB 1EKK · PDBe 1EKK · UniProt P39593
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