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)METHOXY) METHYL)PYRIDIN-2-YL)UREA

Structure

x-ray diffraction · 1 distinct chain.

Ligands and binding sites

• FJK · 1-[4-[[1-[2-(1,2,3,4,4~{A},9~{A}-hexahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]methoxymethyl]pyridin-2-yl]-3-[(10~{B}~{R})-6-oxidanylidene-2,3,4,10~{B}-tetrahydro-1~{H}-pyrido[2, 1-a]isoindol-10-yl]urea · ligand · 2 copies · chains A, B
• NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 5 copies · chains A, B
• CL · Chloride ion · ion · 6 copies · chains A, B
• SO4 · Sulfate ion · ion · 3 copies · chains A, B
• EDO · 1,2-ethanediol · additive · 13 copies · chains A, B
• PEG · Di(hydroxyethyl)ether · additive · 8 copies · chains A, B
• MES · 2-(N-morpholino)-ethanesulfonic acid · additive · 4 copies · chains A
• GOL · Glycerol · additive · 3 copies · chains A, B
• PGE · Triethylene glycol · additive · 2 copies · chains A, B

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

Compared structures

• 6H12 · Crystal structure of TcACHE complexed to 1-(6-Oxo-1,2,3,4,6,10b-hexahydropyrido[2,1-a]isoi… · 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 B 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 6H12 · PDBe 6H12 · UniProt P04058