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Structure of acetylcholinesterase (E.C. 3.1.1.7) complexed with N-9- (1',2',3',4'-tetrahydroacridinyl)-1,8- diaminooctane at 2.4 ångströms resolution.

Analyse Structure of acetylcholinesterase (E.C. 3.1.1.7) complexed with N-9… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 1UT6
Type: protein
Length: 528 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Acetylcholinesterase
EC: 3.1.1.7
UniProt: P04058
Ligands: A8N, NAG
Pockets: 5 · best druggability 0.77

Structure

x-ray diffraction · 1 distinct chain · 39% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Acetylcholinesterase (EC 3.1.1.7)	protein	528	39% helix, 17% strand	P04058

Ligands and binding sites

A8N · N-9-(1',2',3',4'-tetrahydroacridinyl)-1,8-diaminooctane · ligand · chains A
NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 2 copies · chains A

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

Pockets

5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	345	0.77	0.87	42	A8N
2	328	0.57	0.76	34	empty
3	124	0.46	0.78	18	empty
4	62	0.35	0.77	15	empty
5	55	0.26	0.73	16	empty

Modifications

Observed in the structure: 3 disulfide, 2 glycan (disulfide, N-glycosylation).

Compared structures

1UT6 · Structure of acetylcholinesterase (E.C. 3.1.1.7) complexed with… · 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 1UT6 · PDBe 1UT6 · UniProt P04058

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