MolNFT v1 · #24466 · protein
X-ray structure of acetylcholine binding protein (achbp) in complex with nicotine
1UW6 · Acetylcholine-binding protein: “X-ray structure of acetylcholine binding protein (achbp) in complex with nicotine”. X-ray diffraction, 1 ligand (NCT), 20 pockets (best druggability 0.77). MolNFT v1 #24466 on GenesisL1: 3D structure…
- PDB
- 1UW6
- Type
- protein
- Length
- 4,134 residues
- Chains
- 20
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetylcholine-binding protein
- UniProt
- P58154
- Ligands
- NCT
- Pockets
- 20 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 8% helix, 48% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, D, F, M, N, R, T | Acetylcholine-binding protein | protein | 208 | 8% helix, 47% strand | P58154 |
| B, C, E, G, H, I, J, K, L, O, P, Q, S | Acetylcholine-binding protein | protein | 206 | 8% helix, 49% strand | P58154 |
Ligands and binding sites
- NCT · (S)-3-(1-methylpyrrolidin-2-yl)pyridine · ligand · 20 copies · chains A, B, C, D, E, F, G, H, I, J, K, L, M, N, O, P, Q, R, S, T
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 | 1026 | 0.77 | 0.79 | 101 | NCT |
| 2 | 978 | 0.77 | 0.80 | 94 | empty |
| 3 | 75 | 0.75 | 0.97 | 18 | NCT |
| 4 | 77 | 0.74 | 0.96 | 20 | NCT |
| 5 | 192 | 0.70 | 0.88 | 43 | NCT |
Interfaces
27 interfaces between chains.
- F–J · 1539 Ų buried · 21 hydrogen bonds · protein-protein
- A–B · 1537 Ų buried · 21 hydrogen bonds · protein-protein
- H–I · 1506 Ų buried · 23 hydrogen bonds · protein-protein
- S–T · 1486 Ų buried · 17 hydrogen bonds · protein-protein
- I–J · 1474 Ų buried · 19 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 40 disulfide (disulfide).
Compared structures
- 1UW6 · X-ray structure of acetylcholine binding protein (AChBP) in complex with nicotine · the same entry in another collection · chain E against E, 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 P58154
- Elsewhere: RCSB PDB 1UW6 · PDBe 1UW6 · UniProt P58154
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