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Mus musculus acetylcholinesterase in complex with N-(2-diethylamino- ethyl)-1-(4-methylphenyl)-methanesulfonamide

Analyse Mus musculus acetylcholinesterase in complex with N-(2-diethylamino… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4B7Z
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: Q4Q, NAG, SO4
Pockets: 14 · best druggability 0.77

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	38% helix, 18% strand	P21836

Ligands and binding sites

Q4Q · N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)methanesulfonamide · ligand · 2 copies · chains A, B
NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 3 copies · chains A, B
SO4 · Sulfate ion · ion · 2 copies · chains A, B
PEG · Di(hydroxyethyl)ether · additive · 13 copies · chains A, B
P6G · Hexaethylene glycol · additive · chains A, B

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	269	0.77	0.89	33	Q4Q
2	274	0.75	0.88	35	Q4Q, PEG
3	154	0.66	0.86	18	P6G
4	327	0.60	0.77	39	PEG
5	182	0.59	0.82	20	PEG

Interfaces

1 interface between chains.

A–B · 959 Å² buried · 9 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 disulfide, 3 glycan (disulfide, N-glycosylation).

Compared structures

4B7Z · 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 4B7Z · PDBe 4B7Z · UniProt P21836

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