MolNFT v1 · #32785 · protein

Aged form of mouse acetylcholinesterase inhibited by tabun

2C0P: “Aged form of mouse acetylcholinesterase inhibited by tabun”. X-ray diffraction, 1 ligand (ATJ), 15 pockets (best druggability 0.77). MolNFT v1 #32785 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2C0P
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: ATJ
Pockets: 15 · 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	39% helix, 18% strand	P21836
B	Acetylcholinesterase (EC 3.1.1.7)	protein	533	37% helix, 19% strand	P21836

Ligands and binding sites

ATJ · Ethyl hydrogen phosphonate · ligand · 2 copies · chains A, B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

15 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	319	0.77	0.88	38	ATJ
2	335	0.76	0.87	36	ATJ
3	144	0.67	0.88	18	empty
4	325	0.62	0.78	35	empty
5	330	0.59	0.77	31	empty

Interfaces

1 interface between chains.

A–B · 972 Å² buried · 9 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 disulfide, 2 covalent (disulfide, covalent ligand).

Compared structures

2C0P · Aged form of mouse acetylcholinesterase inhibited by tabun · 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 2C0P · PDBe 2C0P · UniProt P21836

GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.