Acetylcholine binding protein (achbp) as template for hierarchical in silico screening procedures to identify structurally novel ligands for the nicotinic receptors

Structure

x-ray diffraction · 1 distinct chain · 8% helix, 47% strand (DSSP).

Ligands and binding sites

• VU2 · (2S)-2-[(4-chlorobenzyl)oxy]-2-phenylethanamine · ligand · 10 copies · chains A, B, C, D, E, F, G, H, J, I
• BR · Bromide ion · ion · 10 copies · chains A, B, C, D, E, F, G, H, I, J

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.

Interfaces

14 interfaces between chains.

• A–E · 1337 Ų buried · 15 hydrogen bonds · protein-protein
• G–H · 1318 Ų buried · 13 hydrogen bonds · protein-protein
• I–J · 1317 Ų buried · 15 hydrogen bonds · protein-protein
• F–I · 1316 Ų buried · 13 hydrogen bonds · protein-protein
• A–B · 1303 Ų buried · 15 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 20 disulfide (disulfide).

Compared structures

• 2XNT · Acetylcholine binding protein (AChBP) as template for hierarchical in silico screening… · 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 2XNT · PDBe 2XNT · UniProt Q8WSF8