MolNFT v1 · #113545 · protein
Varenicline interactions at the 5HT3 receptor ligand binding site are revealed by 5HTBP
5AIN · Soluble acetylcholine receptor: “Varenicline interactions at the 5HT3 receptor ligand binding site are revealed by 5HTBP”. X-ray diffraction, 1 ligand (QMR), 20 pockets (best druggability 0.69). MolNFT v1 #113545 on GenesisL1: 3D…
- PDB
- 5AIN
- Type
- protein
- Length
- 1,030 residues
- Chains
- 5
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Soluble acetylcholine receptor
- UniProt
- Q8WSF8
- Ligands
- QMR
- Pockets
- 20 · best druggability 0.69
Structure
x-ray diffraction · 3 distinct chains · 9% helix, 50% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, D | Soluble acetylcholine receptor | protein | 206 | 8% helix, 50% strand | Q8WSF8 |
| B | Soluble acetylcholine receptor | protein | 207 | 9% helix, 53% strand | Q8WSF8 |
| E | Soluble acetylcholine receptor | protein | 205 | 10% helix, 48% strand | Q8WSF8 |
Ligands and binding sites
- QMR · Varenicline · ligand · 5 copies · chains A, B, C, D, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 325 | 0.69 | 0.83 | 48 | QMR |
| 2 | 80 | 0.68 | 0.93 | 15 | QMR |
| 3 | 260 | 0.68 | 0.84 | 50 | QMR |
| 4 | 177 | 0.68 | 0.87 | 33 | QMR |
| 5 | 293 | 0.66 | 0.82 | 47 | QMR |
Interfaces
5 interfaces between chains.
- C–D · 1476 Ų buried · 17 hydrogen bonds · protein-protein
- D–E · 1409 Ų buried · 13 hydrogen bonds · protein-protein
- A–E · 1407 Ų buried · 15 hydrogen bonds · protein-protein
- B–C · 1367 Ų buried · 14 hydrogen bonds · protein-protein
- A–B · 1362 Ų buried · 13 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 10 disulfide (disulfide).
Compared structures
- 5AIN · Varenicline Interactions at the 5HT3 Receptor Ligand Binding Site are Revealed by 5HTBP · 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 5AIN · PDBe 5AIN · UniProt Q8WSF8
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