MolNFT v1 · #61915 · protein
Crystal structure of 4-methyl-5-(beta-HYDROXYETHYL)THIAZOLE kinase (NP_816404.1) from enterococcus faecalis V583 at 2.57 a resolution
3DZV: “Crystal structure of 4-methyl-5-(beta-HYDROXYETHYL)THIAZOLE kinase (NP_816404.1) from enterococcus faecalis…”. X-ray diffraction, 2 ligands (ADP, SO4), 3 pockets (best druggability 0.69). MolNFT v1 #61915 on GenesisL1: 3D structure…
- PDB
- 3DZV
- Type
- protein
- Length
- 530 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 4-methyl-5-(beta-HYDROXYETHYL)THIAZOLE kinase
- UniProt
- Q830K4
- Ligands
- ADP, SO4
- Pockets
- 3 · best druggability 0.69
Structure
x-ray diffraction · 1 distinct chain · 52% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | 4-methyl-5-(beta-HYDROXYETHYL)THIAZOLE kinase | protein | 265 | 52% helix, 14% strand | Q830K4 |
Ligands and binding sites
- ADP · Adenosine-5'-diphosphate · ligand · 2 copies · chains A, B
- 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
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 354 | 0.69 | 0.82 | 41 | empty |
| 2 | 260 | 0.54 | 0.77 | 41 | ADP |
| 3 | 217 | 0.53 | 0.77 | 36 | ADP |
Interfaces
1 interface between chains.
- A–B · 389 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 14 modified (engineered).
Compared structures
- 3DZV · Crystal structure of 4-methyl-5-(beta-hydroxyethyl)thiazole kinase (NP_816404.1) from… · the same entry in another collection · chain A against A, TM-score 1.00
- Q830K4 · AlphaFold monomer V2.0 prediction for hydroxyethylthiazole kinase (Q830K4) · a predicted model of the same protein · chain A 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 Q830K4
- Elsewhere: RCSB PDB 3DZV · PDBe 3DZV · UniProt Q830K4
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