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Mache-TZ2/PA5 complex

Analyse Mache-TZ2/PA5 complex in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 5EIH
Type: protein
Length: 1,072 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: TZ2, PZ5
Pockets: 14 · best druggability 0.79

Structure

x-ray diffraction · 2 distinct chains · 39% helix, 18% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Acetylcholinesterase (EC 3.1.1.7)	protein	538	39% helix, 18% strand	P21836
B	Acetylcholinesterase (EC 3.1.1.7)	protein	534	39% helix, 18% strand	P21836

Ligands and binding sites

TZ2 · ~{N}-(2-azidoethyl)-1,2,3,4-tetrahydroacridin-9-amine · ligand · 2 copies · chains A, B
PZ5 · 5-hept-6-ynyl-6-phenyl-phenanthridin-5-ium-3,8-diamine · 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

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	299	0.79	0.90	42	TZ2, PZ5, ACT
2	321	0.79	0.89	43	TZ2, ACT
3	139	0.65	0.87	19	P6G
4	369	0.62	0.78	37	empty
5	347	0.60	0.77	35	empty

Interfaces

1 interface between chains.

A–B · 1020 Å² buried · 9 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 disulfide (disulfide).

Compared structures

5EIH · mAChE-TZ2/PA5 complex · 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 5EIH · PDBe 5EIH · UniProt P21836

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