MolNFT v1 · #54617 · protein

Crystal structure of mache-Y337A-TZ2PA6 syn complex (1 mth)

2XUJ · Acetylcholinesterase: “Crystal structure of mache-Y337A-TZ2PA6 syn complex (1 mth)”. X-ray diffraction, 2 ligands (TZ5, NAG), 14 pockets (best druggability 0.80). MolNFT v1 #54617 on GenesisL1: 3D structure, binding sites and…

PDB: 2XUJ
Type: protein
Length: 1,071 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: TZ5, NAG
Pockets: 14 · 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	534	38% helix, 18% strand	P21836

Ligands and binding sites

TZ5 · 3,8-diamino-6-phenyl-5-[6-[1-[2-[(1,2,3,4-tetrahydro-9-acridinyl)amino]ethyl]-1H-1,2,3-triazol-5-yl]hexyl]-phenanthridinium · ligand · 2 copies · chains A, B
NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · chains A
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	442	0.80	0.88	45	TZ5
2	445	0.78	0.86	47	TZ5
3	161	0.64	0.85	23	P6G
4	345	0.58	0.76	38	empty
5	190	0.58	0.81	19	empty

Interfaces

1 interface between chains.

A–B · 960 Å² buried · 6 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 disulfide (disulfide).

Compared structures

2XUJ · Crystal structure of mache-Y337A-TZ2PA6 syn complex (1 mth) · 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 2XUJ · PDBe 2XUJ · UniProt P21836

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