Crystal structure of a chimeric acetylcholine binding protein from aplysia californica (ac-achbp) containing loop C from the human alpha 3 nicotinic acetylcholine receptor in complex with 7-(5-isopropoxy- pyridin-3-yl)-1-methyl-1,7-diaza-SPIRO[4.4]NONANE

Structure

x-ray diffraction · 5 distinct chains · 11% helix, 51% strand (DSSP).

Ligands and binding sites

• TII · (5R)-1-methyl-7-[5-(propan-2-yloxy)pyridin-3-yl]-1,7-diazaspiro[4.4]nonane · ligand · 2 copies · chains B, C, D, E
• MG · Magnesium ion · metal · 2 copies · chains A, E
• SO4 · Sulfate ion · ion · 5 copies · chains A, E, B, C, D
• PG4 · Tetraethylene glycol · additive · chains A, E

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

17 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.

Interfaces

5 interfaces between chains.

• D–E · 1394 Ų buried · 17 hydrogen bonds · protein-protein
• B–C · 1392 Ų buried · 22 hydrogen bonds · protein-protein
• A–B · 1331 Ų buried · 15 hydrogen bonds · protein-protein
• A–E · 1267 Ų buried · 17 hydrogen bonds · protein-protein
• C–D · 1230 Ų buried · 15 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 10 disulfide (disulfide).

Compared structures

• 4ZK4 · Crystal structure of a chimeric acetylcholine binding protein from Aplysia californica… · the same entry in another collection · chain E against E, TM-score 1.00
• P32297 · AlphaFold monomer V2.0 prediction for neuronal acetylcholine receptor subunit alpha-3… · a predicted model of the same protein · chain C against A, TM-score 0.91

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
• Every structure of UniProt P32297
• Elsewhere: RCSB PDB 4ZK4 · PDBe 4ZK4 · UniProt Q8WSF8 · UniProt P32297