MolNFT v1 · #38812 · protein

Crystal structure of mutant S203A of mouse acetylcholinesterase complexed with succinylcholine

2HA6: “Crystal structure of mutant S203A of mouse acetylcholinesterase complexed with succinylcholine”. X-ray diffraction, 1 ligand (SCK), 14 pockets (best druggability 0.77). MolNFT v1 #38812 on GenesisL1: 3D structure, binding sites and…

PDB: 2HA6
Type: protein
Length: 1,069 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: SCK
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	533	38% helix, 18% strand	P21836

Ligands and binding sites

SCK · 2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxy)]bis(n,n,n-trimethylethanaminium) · ligand · 4 copies · chains A, B
P6G · Hexaethylene glycol · additive · chains A, B
ACY · Acetic acid · 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, 7 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	314	0.77	0.88	36	SCK
2	321	0.77	0.87	35	SCK, ACY
3	246	0.64	0.82	28	P6G
4	390	0.62	0.77	34	empty
5	366	0.59	0.76	37	empty

Interfaces

1 interface between chains.

A–B · 989 Å² buried · 8 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 disulfide (disulfide).

Compared structures

2HA6 · 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 2HA6 · PDBe 2HA6 · UniProt P21836

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