MolNFT v1 · #94240 · protein
ALPHA7 nicotinic receptor chimera and its complex with alpha bungarotoxin
4HQP: “ALPHA7 nicotinic receptor chimera and its complex with alpha bungarotoxin”. X-ray diffraction, 1 ligand (NAG), 20 pockets (best druggability 0.76). MolNFT v1 #94240 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4HQP
- Type
- protein
- Length
- 1,375 residues
- Chains
- 10
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- ALPHA7 nicotinic receptor chimera; Alpha-bungarotoxin isoform V31
- UniProt
- P60616
- Ligands
- NAG
- Pockets
- 20 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 5% helix, 41% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E | ALPHA7 nicotinic receptor chimera | protein | 202 | 5% helix, 46% strand | — |
| F, G, H, I, J | Alpha-bungarotoxin isoform V31 | protein | 73 | 4% helix, 26% strand | P60616 |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 8 copies · chains B, A, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 14 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 717 | 0.76 | 0.81 | 77 | empty |
| 2 | 737 | 0.75 | 0.80 | 87 | empty |
| 3 | 541 | 0.71 | 0.80 | 56 | empty |
| 4 | 447 | 0.69 | 0.80 | 43 | empty |
| 5 | 307 | 0.67 | 0.82 | 41 | empty |
Interfaces
15 interfaces between chains.
- A–E · 1275 Ų buried · 14 hydrogen bonds · protein-protein
- B–C · 1246 Ų buried · 14 hydrogen bonds · protein-protein
- A–B · 1246 Ų buried · 15 hydrogen bonds · protein-protein
- C–D · 1240 Ų buried · 15 hydrogen bonds · protein-protein
- D–E · 1238 Ų buried · 18 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 40 disulfide, 7 glycan (disulfide, N-glycosylation).
Compared structures
- 4HQP · Alpha7 nicotinic receptor chimera and its complex with Alpha bungarotoxin · the same entry in another collection · chain J against J, TM-score 1.00
- P60616 · AlphaFold monomer V2.0 prediction for alpha-bungarotoxin isoform V31 (P60616) · a predicted model of the same protein · chain I against A, TM-score 0.97
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 P60616
- Elsewhere: RCSB PDB 4HQP · PDBe 4HQP · UniProt P60616
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