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Mus musculus acetylcholinesterase in complex with 1-(4-(4- ethylpiperazin-1-YL)PIPERIDIN-1-yl)-2-((4'-methoxy-[1,1'-biphenyl]-4- YL)OXY)ETHANONE dihydrochloride (15)

Analyse Mus musculus acetylcholinesterase in complex with 1-(4-(4… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 6FSE
Type: protein
Length: 1,068 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Acetylcholinesterase
EC: 3.1.1.7
UniProt: P21836
Ligands: E5K, 1PG
Pockets: 14 · best druggability 0.79

Structure

x-ray diffraction · 2 distinct chains · 37% helix, 18% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Acetylcholinesterase (EC 3.1.1.7)	protein	535	38% helix, 17% strand	P21836
B	Acetylcholinesterase (EC 3.1.1.7)	protein	533	37% helix, 18% strand	P21836

Ligands and binding sites

E5K · 1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-[4-(4-methoxyphenyl)phenoxy]ethanone · ligand · 2 copies · chains A, B
1PG · 2-(2-{2-[2-(2-methoxy-ethoxy)-ethoxy]-ethoxy}-ethoxy)-ethanol · ligand · chains A, B
PG0 · 2-(2-methoxyethoxy)ethanol · additive · 3 copies · chains A, B
PEG · Di(hydroxyethyl)ether · additive · chains A

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

Pockets

14 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	303	0.79	0.90	34	E5K
2	299	0.78	0.89	36	E5K
3	217	0.65	0.83	26	1PG
4	193	0.59	0.81	20	empty
5	208	0.59	0.81	24	empty

Interfaces

1 interface between chains.

A–B · 978 Å² buried · 9 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 disulfide (disulfide).

Compared structures

6FSE · Mus musculus acetylcholinesterase in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
P21836 · AlphaFold monomer V2.0 prediction for acetylcholinesterase (P21836) · 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 P21836
Elsewhere: RCSB PDB 6FSE · PDBe 6FSE · UniProt P21836

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