MolNFT v1 · #158798 · protein

Binary complex of native hache with BW284C51

6O50 · Acetylcholinesterase: “Binary complex of native hache with BW284C51”. X-ray diffraction, 2 ligands (EBW, NO3), 12 pockets (best druggability 0.82). MolNFT v1 #158798 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6O50
Type: protein
Length: 1,080 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Acetylcholinesterase
EC: 3.1.1.7
UniProt: P22303
Ligands: EBW, NO3
Pockets: 12 · best druggability 0.82

Structure

x-ray diffraction · 1 distinct chain · 36% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Acetylcholinesterase (EC 3.1.1.7)	protein	540	36% helix, 16% strand	P22303

Ligands and binding sites

EBW · 4-(5-{4-[dimethyl(prop-2-enyl)ammonio]phenyl}-3-oxopentyl)-N,N-dimethyl-N-prop-2-enylbenzenaminium · ligand · 2 copies · chains A, B
NO3 · Nitrate ion · ion · chains A
GOL · Glycerol · additive · 4 copies · chains A, B

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

Pockets

12 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	979	0.82	0.83	102	EBW
2	358	0.61	0.77	38	empty
3	271	0.57	0.77	36	empty
4	101	0.50	0.82	19	GOL
5	103	0.50	0.81	18	GOL

Interfaces

1 interface between chains.

A–B · 636 Å² buried · 12 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 disulfide (disulfide).

Compared structures

6O50 · Binary complex of native hAChE with BW284c51 · the same entry in another collection · chain A against A, TM-score 1.00
P22303 · AlphaFold monomer V2.0 prediction for acetylcholinesterase (P22303) · a predicted model of the same protein · chain A against A, TM-score 0.99

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 P22303
Elsewhere: RCSB PDB 6O50 · PDBe 6O50 · UniProt P22303

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