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Crystal structure of 4-hydroxybenzoyl CoA thioesterase from arthrobacter sp. strain su complexed with 4-hydroxybenzyl CoA
Analyse Crystal structure of 4-hydroxybenzoyl CoA thioesterase from arthrobacter sp.… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1Q4U
- Type
- protein
- Length
- 279 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thioesterase
- EC
- 3.1.2.23
- UniProt
- Q04416
- Ligands
- 4CA
- Pockets
- 2 · best druggability 0.68
Structure
x-ray diffraction · 2 distinct chains · 24% helix, 43% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Thioesterase (EC 3.1.2.23) | protein | 140 | 24% helix, 43% strand | Q04416 |
| B | Thioesterase (EC 3.1.2.23) | protein | 139 | 24% helix, 42% strand | Q04416 |
Ligands and binding sites
- 4CA · 4-hydroxybenzyl coenzyme A · ligand · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 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 | 262 | 0.68 | 0.83 | 34 | 4CA, EDO |
| 2 | 269 | 0.67 | 0.83 | 43 | 4CA |
Interfaces
1 interface between chains.
- A–B · 1645 Ų buried · 39 hydrogen bonds · protein-protein
Compared structures
- 1Q4U · Crystal structure of 4-hydroxybenzoyl CoA thioesterase from arthrobacter sp. strain SU… · 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 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 Q04416
- Elsewhere: RCSB PDB 1Q4U · PDBe 1Q4U · UniProt Q04416
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