MolNFT v1 · #54770 · protein
Mtset-modified Y53C mutant of aplysia achbp
2XZ6 · Soluble acetylcholine receptor: “Mtset-modified Y53C mutant of aplysia achbp”. X-ray diffraction, 1 ligand (ETM), 20 pockets (best druggability 0.73). MolNFT v1 #54770 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 2XZ6
- Type
- protein
- Length
- 2,050 residues
- Chains
- 10
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Soluble acetylcholine receptor
- UniProt
- Q8WSF8
- Ligands
- ETM
- Pockets
- 20 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 9% helix, 50% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F, G, H, I, J | Soluble acetylcholine receptor | protein | 205 | 9% helix, 50% strand | Q8WSF8 |
Ligands and binding sites
- ETM · 2-(trimethylammonium)ethyl thiol · ligand · 10 copies · chains A, E, B, C, D, F, J, G, H, I
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1068 | 0.73 | 0.76 | 89 | ETM |
| 2 | 728 | 0.70 | 0.77 | 66 | ETM |
| 3 | 400 | 0.70 | 0.81 | 47 | ETM |
| 4 | 568 | 0.69 | 0.78 | 43 | ETM |
| 5 | 599 | 0.68 | 0.77 | 49 | ETM |
Interfaces
12 interfaces between chains.
- C–D · 1274 Ų buried · 19 hydrogen bonds · protein-protein
- H–I · 1240 Ų buried · 17 hydrogen bonds · protein-protein
- F–J · 1239 Ų buried · 17 hydrogen bonds · protein-protein
- I–J · 1229 Ų buried · 18 hydrogen bonds · protein-protein
- F–G · 1224 Ų buried · 17 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 20 disulfide, 10 covalent (disulfide, covalent ligand).
Compared structures
- 2XZ6 · MTSET-modified Y53C mutant of Aplysia AChBP · 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 Q8WSF8
- Elsewhere: RCSB PDB 2XZ6 · PDBe 2XZ6 · UniProt Q8WSF8
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