MolNFT v1 · #165681 · protein

Binary complex of native hache with oxime reactivator RS194B

6U34 · Acetylcholinesterase: “Binary complex of native hache with oxime reactivator RS194B”. X-ray diffraction, 2 ligands (PQV, NO3), 11 pockets (best druggability 0.83). MolNFT v1 #165681 on GenesisL1: 3D structure, binding sites and…

PDB: 6U34
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: PQV, NO3
Pockets: 11 · best druggability 0.83

Structure

x-ray diffraction · 1 distinct chain · 36% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Acetylcholinesterase (EC 3.1.1.7)	protein	540	36% helix, 17% strand	P22303

Ligands and binding sites

PQV · (2E)-N-[2-(azepan-1-yl)ethyl]-2-(hydroxyimino)acetamide · ligand · 2 copies · chains A, B
NO3 · Nitrate ion · ion · 2 copies · chains A, B
GOL · Glycerol · additive · 5 copies · chains A, B

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

Pockets

11 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	965	0.83	0.84	106	GOL, PQV
2	364	0.60	0.77	35	empty
3	329	0.57	0.76	34	empty
4	89	0.49	0.82	20	GOL
5	84	0.47	0.81	19	GOL

Interfaces

1 interface between chains.

A–B · 622 Å² buried · 11 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 disulfide (disulfide).

Compared structures

6U34 · Binary complex of native hAChE with oxime reactivator RS194B · 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 6U34 · PDBe 6U34 · UniProt P22303

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