MolNFT v1 · #165699 · protein

Binary complex of native hache with oxime reactivator lg-703

6U3P · Acetylcholinesterase: “Binary complex of native hache with oxime reactivator lg-703”. X-ray diffraction, 1 ligand (PQY), 9 pockets (best druggability 0.83). MolNFT v1 #165699 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 6U3P
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: PQY
Pockets: 9 · best druggability 0.83

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

PQY · (2E,2'E)-N,N'-[1,4-diazepane-1,4-diyldi(ethane-2,1-diyl)]bis[2-(hydroxyimino)acetamide] · ligand · chains A
DMS · Dimethyl sulfoxide · additive · chains B

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

Pockets

9 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	987	0.83	0.84	105	PQY, DMS
2	393	0.61	0.76	37	empty
3	332	0.58	0.76	33	empty
4	85	0.45	0.81	20	empty
5	115	0.43	0.77	15	empty

Interfaces

1 interface between chains.

A–B · 653 Å² buried · 10 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 disulfide (disulfide).

Compared structures

6U3P · Binary complex of native hAChE with oxime reactivator LG-703 · 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 6U3P · PDBe 6U3P · UniProt P22303

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