Research workbench
Crystal structure of choe in complex with propionylthiocholine
Analyse Crystal structure of choe in complex with propionylthiocholine in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6UQX
- Type
- protein
- Length
- 570 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Choe
- EC
- 3.1.-.-
- UniProt
- Q9HUP2
- Ligands
- QFJ, ETM, IOD
- Pockets
- 5 · best druggability 0.52
Structure
x-ray diffraction · 1 distinct chain · 45% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Choe (EC 3.1.-.-) | protein | 285 | 45% helix, 13% strand | Q9HUP2 |
Ligands and binding sites
- QFJ · propionylthiocholine · ligand · chains A
- ETM · 2-(trimethylammonium)ethyl thiol · ligand · chains B
- IOD · Iodide ion · ion · 2 copies · chains A, B
- PPI · Propanoic acid · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 131 | 0.52 | 0.80 | 26 | QFJ |
| 2 | 128 | 0.50 | 0.79 | 25 | PPI, ETM |
| 3 | 163 | 0.42 | 0.74 | 32 | empty |
| 4 | 72 | 0.39 | 0.79 | 14 | empty |
| 5 | 66 | 0.33 | 0.76 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 396 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 6UQX · Crystal structure of ChoE in complex with propionylthiocholine · the same entry in another collection · chain A 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 Q9HUP2
- Elsewhere: RCSB PDB 6UQX · PDBe 6UQX · UniProt Q9HUP2
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.