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Crystal structure of mutant S203A of mouse acetylcholinesterase complexed with butyrylthiocholine

Analyse Crystal structure of mutant S203A of mouse acetylcholinesterase complexed with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 2HA7
Type: protein
Length: 1,070 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: ETM, BUA, BCH, IOD
Pockets: 14 · 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	536	38% helix, 18% strand	P21836
B	Acetylcholinesterase (EC 3.1.1.7)	protein	534	39% helix, 18% strand	P21836

Ligands and binding sites

ETM · 2-(trimethylammonium)ethyl thiol · ligand · 2 copies · chains A, B
BUA · butanoic acid · ligand · 2 copies · chains A, B
BCH · 2-(butyrylsulfanyl)-N,N,N-trimethylethanaminium · ligand · 2 copies · chains A
IOD · Iodide ion · ion · 9 copies · chains A, B
P6G · Hexaethylene glycol · additive · chains A

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

Pockets

14 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	279	0.77	0.89	39	IOD, ETM, BUA, BCH
2	308	0.77	0.88	39	IOD, ETM, BUA
3	831	0.74	0.78	93	empty
4	301	0.56	0.76	34	IOD
5	269	0.55	0.76	34	IOD

Interfaces

1 interface between chains.

A–B · 535 Å² buried · 11 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 disulfide (disulfide).

Compared structures

2HA7 · Crystal structure of mutant S203A of mouse acetylcholinesterase complexed with… · 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 2HA7 · PDBe 2HA7 · UniProt P21836

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