MolNFT v1 · #54611 · protein

Crystal structure of the Y337A mutant of mouse acetylcholinesterase

2XUD: “Crystal structure of the Y337A mutant of mouse acetylcholinesterase”. X-ray diffraction, 1 ligand (DME), 13 pockets (best druggability 0.80). MolNFT v1 #54611 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2XUD
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: DME
Pockets: 13 · best druggability 0.80

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	537	38% helix, 18% strand	P21836
B	Acetylcholinesterase (EC 3.1.1.7)	protein	531	38% helix, 18% strand	P21836

Ligands and binding sites

DME · Decamethonium ion · ligand · chains A
ACT · Acetate ion · additive · 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, 7 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	386	0.80	0.88	42	ACT, DME
2	332	0.79	0.89	38	ACT
3	343	0.68	0.82	47	P6G
4	201	0.58	0.81	22	empty
5	166	0.57	0.81	19	empty

Interfaces

1 interface between chains.

A–B · 928 Å² buried · 3 hydrogen bonds · protein-protein

Modifications

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

Compared structures

2XUD · Crystal structure of the Y337A mutant of mouse acetylcholinesterase · 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 2XUD · PDBe 2XUD · UniProt P21836

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