Research workbench
Crystal structure of choe D285N mutant in complex with acetate and thiocholine
Analyse Crystal structure of choe D285N mutant in complex with acetate and thiocholine in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6UQZ
- Type
- protein
- Length
- 574 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Choe
- EC
- 3.1.-.-
- UniProt
- Q9HUP2
- Ligands
- ETM
- Pockets
- 5 · best druggability 0.51
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Choe (EC 3.1.-.-) | protein | 287 | 44% helix, 11% strand | Q9HUP2 |
Ligands and binding sites
- ETM · 2-(trimethylammonium)ethyl thiol · ligand · 2 copies · chains A, B
- ACT · Acetate ion · additive · 2 copies · chains A, 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 126 | 0.51 | 0.80 | 25 | ACT, ETM |
| 2 | 125 | 0.50 | 0.80 | 26 | ACT, ETM |
| 3 | 120 | 0.43 | 0.77 | 27 | empty |
| 4 | 136 | 0.37 | 0.73 | 28 | empty |
| 5 | 67 | 0.33 | 0.76 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 344 Ų buried · 9 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 6UQZ · Crystal structure of ChoE D285N mutant in complex with acetate and thiocholine · 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 6UQZ · PDBe 6UQZ · UniProt Q9HUP2
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