MolNFT v1 · #41155 · protein

Mus musculus acetylcholinesterase in complex with tabun and ortho-7

2JF0: “Mus musculus acetylcholinesterase in complex with tabun and ortho-7”. X-ray diffraction, 1 ligand (HBP), 12 pockets (best druggability 0.73). MolNFT v1 #41155 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2JF0
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: HBP
Pockets: 12 · best druggability 0.73

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, 3.1.1.1)	protein	535	39% helix, 18% strand	P21836
B	Acetylcholinesterase (EC 3.1.1.7, 3.1.1.1)	protein	533	39% helix, 18% strand	P21836

Ligands and binding sites

HBP · 1,7-heptylene-bis-N,N'-syn-2-pyridiniumaldoxime · 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

12 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	184	0.73	0.90	37	HBP
2	172	0.72	0.89	31	HBP
3	234	0.61	0.81	34	P6G
4	295	0.59	0.78	30	empty
5	282	0.58	0.78	33	empty

Interfaces

1 interface between chains.

A–B · 992 Å² buried · 9 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 disulfide, 2 modified (disulfide, nonstandard).

Compared structures

2JF0 · Mus musculus acetylcholinesterase in complex with tabun and Ortho-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 2JF0 · PDBe 2JF0 · UniProt P21836

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