MolNFT v1 · #119388 · protein

Mus musculus acetylcholinesterase in complex with AL200

5FUM: “Mus musculus acetylcholinesterase in complex with AL200”. X-ray diffraction, 1 ligand (SOF), 14 pockets (best druggability 0.79). MolNFT v1 #119388 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 5FUM
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: SOF
Pockets: 14 · best druggability 0.79

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	37% helix, 18% strand	P21836

Ligands and binding sites

SOF · 2-(biphenyl-4-yloxy)-1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]ethanone · ligand · 2 copies · chains A, B
PG0 · 2-(2-methoxyethoxy)ethanol · 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

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	304	0.79	0.90	36	SOF
2	320	0.79	0.89	40	SOF
3	233	0.65	0.83	38	PE4
4	235	0.62	0.81	29	empty
5	330	0.60	0.77	38	empty

Interfaces

1 interface between chains.

A–B · 965 Å² buried · 8 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 disulfide (disulfide).

Compared structures

5FUM · Mus musculus acetylcholinesterase in complex with AL200 · 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 5FUM · PDBe 5FUM · UniProt P21836

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