Crystal structure of wild type aplysia californica achbp in complex with nicotine

Structure

x-ray diffraction · 3 distinct chains · 9% helix, 52% strand (DSSP).

Ligands and binding sites

• NCT · (S)-3-(1-methylpyrrolidin-2-yl)pyridine · ligand · 10 copies · chains A, B, C, D, E, F, G, H, I, J
• NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 10 copies · chains A, B, C, D, E, F, G, H, I, J
• PO4 · Phosphate ion · ion · 20 copies · chains A, B, E, C, D, F, G, J, H, I
• EDO · 1,2-ethanediol · additive · 42 copies · chains A, B, E, C, D, F, G, J, H, I
• IPA · Isopropyl alcohol · additive · 10 copies · chains A, E, B, C, D, F, J, G, H, I

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

16 interfaces between chains.

• I–J · 1430 Ų buried · 19 hydrogen bonds · protein-protein
• C–D · 1414 Ų buried · 20 hydrogen bonds · protein-protein
• A–B · 1408 Ų buried · 19 hydrogen bonds · protein-protein
• F–J · 1400 Ų buried · 17 hydrogen bonds · protein-protein
• F–G · 1391 Ų buried · 17 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 19 disulfide, 10 glycan (disulfide, N-glycosylation).

Compared structures

• 5O87 · Crystal structure of wild type Aplysia californica AChBP in complex with nicotine · 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 5O87 · PDBe 5O87 · UniProt Q8WSF8