Crystal structure of TcACHE complexed to 1-(6-oxo-1,2,3,4,6,10b-hexahydropyrido[2,1-a]isoindol-10-yl)-3-(4-(1-(2-((1,2,3,4-tetrahydroacridin-9-yl)amino)ethyl)-1H-1,2,3-triazol-4-yl)pyridin-2-yl)urea

Structure

x-ray diffraction · resolution 1.86 · 1 distinct chain · 39% helix, 18% strand (DSSP).

Ligands and binding sites

• FW8 · 1-[(10~{b}~{S})-6-oxidanylidene-2,3,4,10~{b}-tetrahydro-1~{H}-pyrido[2,1-a]isoindol-10-yl]-3-[4-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]pyridin-2-yl]urea · ligand · 2 copies · chains A, B
• NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 7 copies · chains B, A
• SO4 · Sulfate ion · ion · chains A
• CL · Chloride ion · ion · chains B
• EDO · 1,2-ethanediol · additive · 8 copies · chains A, B
• GOL · Glycerol · additive · 2 copies · chains A, B
• PGE · Triethylene glycol · additive · 2 copies · chains A, B
• PEG · Di(hydroxyethyl)ether · additive · chains A
• MES · 2-(N-morpholino)-ethanesulfonic acid · additive · chains B

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

Pockets

10 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 252 Ų buried · 4 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 disulfide, 6 glycan (disulfide, N-glycosylation).

Compared structures

• 6H14 · Crystal structure of tcache complexed to 1-(6-oxo-1,2,3,4,6,10B… · the same entry in another collection · chain A against A, TM-score 1.00
• P04058 · AlphaFold monomer V2.0 prediction for acetylcholinesterase (P04058) · a predicted model of the same protein · 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 P04058
• Elsewhere: RCSB PDB 6H14 · PDBe 6H14 · UniProt P04058