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Mus musculus acetylcholinesterase in complex with racemic C5685

Analyse Mus musculus acetylcholinesterase in complex with racemic C5685 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4A23
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: C56, C57
Pockets: 13 · best druggability 0.78

Structure

x-ray diffraction · 2 distinct chains · 38% helix, 18% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Acetylcholinesterase (EC 3.1.1.7)	protein	535	38% helix, 18% strand	P21836
B	Acetylcholinesterase (EC 3.1.1.7)	protein	533	39% helix, 19% strand	P21836

Ligands and binding sites

C56 · 4-(dimethylamino)-N-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-2-methoxy-5-nitrobenzamide · ligand · 2 copies · chains A, B
C57 · 4-(dimethylamino)-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-2-methoxy-5-nitrobenzamide · ligand · 2 copies · chains A, B
PEG · Di(hydroxyethyl)ether · additive · 5 copies · chains A, B
PE4 · 2-{2-[2-(2-{2-[2-(2-ethoxy-ethoxy)-ethoxy]-ethoxy}-ethoxy)-ethoxy]-ethoxy}-ethanol · additive · chains A, B

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

Pockets

13 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	274	0.78	0.90	36	C56, C57
2	283	0.77	0.89	33	C56, C57
3	150	0.68	0.88	18	PE4
4	409	0.64	0.78	39	empty
5	349	0.62	0.78	33	empty

Interfaces

1 interface between chains.

A–B · 975 Å² buried · 8 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 disulfide (disulfide).

Compared structures

4A23 · Mus musculus Acetylcholinesterase in complex with racemic C5685 · 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 4A23 · PDBe 4A23 · UniProt P21836

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