MolNFT v1 · #5781 · protein
Crystal structure of thiazole kinase mutant (C198S) with ATP and thiazole phosphate.
1ESQ · Hydroxyethylthiazole kinase: “Crystal structure of thiazole kinase mutant (C198S) with ATP and thiazole phosphate.”. X-ray diffraction, 4 ligands (ATP, TZP, MG), 7 pockets (best druggability 0.79). MolNFT v1 #5781 on GenesisL1: 3D…
- PDB
- 1ESQ
- Type
- protein
- Length
- 790 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hydroxyethylthiazole kinase
- EC
- 2.7.1.50
- UniProt
- P39593
- Ligands
- ATP, TZP, MG, SO4
- Pockets
- 7 · best druggability 0.79
Structure
x-ray diffraction · 3 distinct chains · 55% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hydroxyethylthiazole kinase (EC 2.7.1.50) | protein | 258 | 55% helix, 15% strand | P39593 |
| B | Hydroxyethylthiazole kinase (EC 2.7.1.50) | protein | 258 | 55% helix, 16% strand | P39593 |
| C | Hydroxyethylthiazole kinase (EC 2.7.1.50) | protein | 274 | 54% helix, 15% strand | P39593 |
Ligands and binding sites
- ATP · Adenosine-5'-triphosphate · ligand · 3 copies · chains A, B, C
- TZP · 4-methyl-5-hydroxyethylthiazole phosphate · ligand · 3 copies · chains A, B, C
- MG · Magnesium ion · metal · 6 copies · chains A, B, C
- SO4 · Sulfate ion · ion · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 707 | 0.79 | 0.83 | 54 | SO4 |
| 2 | 591 | 0.70 | 0.78 | 44 | MG, ATP, TZP |
| 3 | 539 | 0.69 | 0.79 | 45 | MG, ATP, TZP |
| 4 | 557 | 0.69 | 0.79 | 46 | MG, ATP, TZP |
| 5 | 50 | 0.68 | 0.97 | 27 | empty |
Interfaces
3 interfaces between chains.
- A–B · 970 Ų buried · 19 hydrogen bonds · protein-protein
- B–C · 953 Ų buried · 15 hydrogen bonds · protein-protein
- A–C · 949 Ų buried · 17 hydrogen bonds · protein-protein
Compared structures
- 1ESQ · Crystal structure of thiazole kinase mutant (C198S) with ATP and thiazole phosphate. · 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 B against A, TM-score 0.99
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 1ESQ · PDBe 1ESQ · UniProt P39593
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