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Crystal structure of Arthrobacter sp. strain su 4-hydroxybenzoyl CoA thioesterase double mutant Q58E/E73A complexed with 4-hydroxyphenacyl CoA
Analyse Crystal structure of Arthrobacter sp. strain su 4-hydroxybenzoyl CoA… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3TEA
- Type
- protein
- Length
- 280 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 1.8
- Source
- Arthrobacter sp.
- Molecule
- 4-hydroxybenzoyl-CoA thioesterase
- EC
- 3.1.2.23
- UniProt
- Q04416
- Ligands
- 4CO
- Pockets
- 2 · best druggability 0.69
Structure
x-ray diffraction · resolution 1.8 · 1 distinct chain · 24% helix, 42% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | 4-hydroxybenzoyl-CoA thioesterase (EC 3.1.2.23) | protein | 140 | 24% helix, 42% strand | Q04416 |
Ligands and binding sites
- 4CO · 4-hydroxyphenacyl coenzyme A · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 287 | 0.69 | 0.84 | 37 | 4CO |
| 2 | 240 | 0.67 | 0.84 | 33 | 4CO |
Interfaces
1 interface between chains.
- A–B · 1609 Ų buried · 33 hydrogen bonds · protein-protein
Compared structures
- 3TEA · Crystal structure of arthrobacter sp. strain su 4-hydroxybenzoyl CoA thioesterase double… · the same entry in another collection · chain A against A, TM-score 1.00
- Q04416 · AlphaFold monomer V2.0 prediction for 4-hydroxybenzoyl-CoA thioesterase (Q04416) · 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 Q04416
- Elsewhere: RCSB PDB 3TEA · PDBe 3TEA · UniProt Q04416
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