Research workbench

Mus musculus acetylcholinesterase in complex with hlo-7

Analyse Mus musculus acetylcholinesterase in complex with hlo-7 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 2JEY
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, 3.1.1.1
UniProt: P21836
Ligands: HLO
Pockets: 11 · best druggability 0.83

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, 3.1.1.1)	protein	535	38% helix, 18% strand	P21836
B	Acetylcholinesterase (EC 3.1.1.7, 3.1.1.1)	protein	533	37% helix, 17% strand	P21836

Ligands and binding sites

HLO · 1-[({2,4-bis[(e)-(hydroxyimino)methyl]pyridinium-1-yl}methoxy)methyl]-4-carbamoylpyridinium · ligand · 2 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

11 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	212	0.83	0.96	34	HLO
2	188	0.80	0.94	35	HLO
3	274	0.62	0.80	47	P6G
4	331	0.61	0.78	38	empty
5	148	0.56	0.82	19	empty

Interfaces

1 interface between chains.

A–B · 997 Å² buried · 11 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 disulfide (disulfide).

Compared structures

2JEY · Mus musculus acetylcholinesterase in complex with HLo-7 · 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 0.99

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 2JEY · PDBe 2JEY · UniProt P21836

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