MolNFT v1 · #25750 · protein

Complex of tcache with bis-acting galanthamine derivative

1W4L · Acetylcholinesterase: “Complex of tcache with bis-acting galanthamine derivative”. X-ray diffraction, 2 ligands (GL8, NAG), 5 pockets (best druggability 0.76). MolNFT v1 #25750 on GenesisL1: 3D structure, binding sites and pockets…

PDB: 1W4L
Type: protein
Length: 529 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Acetylcholinesterase
EC: 3.1.1.7
UniProt: P04058
Ligands: GL8, NAG
Pockets: 5 · best druggability 0.76

Structure

x-ray diffraction · 1 distinct chain · 39% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Acetylcholinesterase (EC 3.1.1.7)	protein	529	39% helix, 17% strand	P04058

Ligands and binding sites

GL8 · Galanthamine derivative · ligand · chains A
NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 4 copies · chains A

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

Pockets

5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	358	0.76	0.86	36	GL8
2	324	0.56	0.75	33	empty
3	115	0.46	0.78	14	empty
4	78	0.36	0.77	15	empty
5	51	0.34	0.79	14	empty

Modifications

Observed in the structure: 3 disulfide, 3 glycan (disulfide, N-glycosylation).

Compared structures

1W4L · Complex of TcAChE with bis-acting galanthamine derivative · the same entry in another collection · chain A against A, TM-score 1.00
P04058 · AlphaFold monomer V2.0 prediction for acetylcholinesterase (P04058) · a predicted model of the same protein · chain A 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 P04058
Elsewhere: RCSB PDB 1W4L · PDBe 1W4L · UniProt P04058

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