MolNFT v1 · #32786 · protein

Non-aged form of mouse acetylcholinesterase inhibited by tabun

2C0Q: “Non-aged form of mouse acetylcholinesterase inhibited by tabun”. X-ray diffraction, 1 ligand (NTJ), 13 pockets (best druggability 0.75). MolNFT v1 #32786 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2C0Q
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: NTJ
Pockets: 13 · best druggability 0.75

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	38% helix, 18% strand	P21836

Ligands and binding sites

NTJ · R-ethyl N,N-dimethylphosphonamidate · 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

13 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	273	0.75	0.88	36	NTJ
2	247	0.75	0.88	34	NTJ
3	253	0.63	0.81	34	P6G
4	344	0.62	0.78	32	empty
5	316	0.60	0.78	32	empty

Interfaces

1 interface between chains.

A–B · 995 Å² buried · 10 hydrogen bonds · protein-protein

Modifications

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

Compared structures

2C0Q · non-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 2C0Q · PDBe 2C0Q · UniProt P21836

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