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Mus musculus acetylcholinesterase in complex with 4-chloranyl-N-(2- diethylamino-ethyl)-benzenesulfonamide

Analyse Mus musculus acetylcholinesterase in complex with 4-chloranyl-N-(2… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4B85
Type: protein
Length: 1,069 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: B3W, NAG, SO4
Pockets: 13 · best druggability 0.77

Structure

x-ray diffraction · 2 distinct chains · 39% helix, 18% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Acetylcholinesterase (EC 3.1.1.7)	protein	536	38% helix, 18% strand	P21836
B	Acetylcholinesterase (EC 3.1.1.7)	protein	533	39% helix, 18% strand	P21836

Ligands and binding sites

B3W · 4-chloranyl-N-[2-(diethylamino)ethyl]benzenesulfonamide · ligand · 2 copies · chains A, B
NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 2 copies · chains A, B
SO4 · Sulfate ion · ion · 2 copies · chains A, B
PEG · Di(hydroxyethyl)ether · additive · 8 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

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	314	0.77	0.88	35	B3W
2	317	0.76	0.87	35	B3W
3	234	0.63	0.82	32	PEG, P6G
4	176	0.58	0.82	19	empty
5	165	0.57	0.82	21	empty

Interfaces

1 interface between chains.

A–B · 980 Å² buried · 9 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 disulfide, 2 glycan (disulfide, N-glycosylation).

Compared structures

4B85 · Mus musculus Acetylcholinesterase in complex with 4-Chloranyl-N-(2… · 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 4B85 · PDBe 4B85 · UniProt P21836

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