MolNFT v1 · #166474 · protein
Crystal structure of choe S38A mutant in complex with acetate and acetylthiocholine
6UR1: “Crystal structure of choe S38A mutant in complex with acetate and acetylthiocholine”. X-ray diffraction, 1 ligand (AT3), 5 pockets (best druggability 0.57). MolNFT v1 #166474 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 6UR1
- Type
- protein
- Length
- 572 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Choe
- UniProt
- Q9HUP2
- Ligands
- AT3
- Pockets
- 5 · best druggability 0.57
Structure
x-ray diffraction · 1 distinct chain · 45% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Choe | protein | 286 | 45% helix, 12% strand | Q9HUP2 |
Ligands and binding sites
- AT3 · Acetylthiocholine · ligand · 2 copies · chains A, B
- ACT · Acetate ion · additive · 2 copies · chains A, B
- GOL · Glycerol · 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 | 175 | 0.57 | 0.80 | 32 | ACT, AT3, GOL |
| 2 | 147 | 0.53 | 0.80 | 26 | ACT, AT3 |
| 3 | 118 | 0.42 | 0.77 | 26 | empty |
| 4 | 152 | 0.38 | 0.73 | 30 | empty |
| 5 | 60 | 0.35 | 0.78 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 343 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 6UR1 · Crystal structure of ChoE S38A mutant in complex with acetate and acetylthiocholine · 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 6UR1 · PDBe 6UR1 · UniProt Q9HUP2
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