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Aged form of human butyrylcholinesterase inhibited by tabun analogue TA5

Analyse Aged form of human butyrylcholinesterase inhibited by tabun analogue TA5 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 2WIL
Type: protein
Length: 1,050 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Cholinesterase
EC: 3.1.1.8
UniProt: P06276
Ligands: TCX, NAG, FUC, SO4, CL
Pockets: 13 · best druggability 0.79

Structure

x-ray diffraction · 2 distinct chains · 36% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Cholinesterase (EC 3.1.1.8)	protein	526	36% helix, 17% strand	P06276
B	Cholinesterase (EC 3.1.1.8)	protein	524	36% helix, 17% strand	P06276

Ligands and binding sites

TCX · ethylphosphoramidic acid · ligand · 2 copies · chains A, B
NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 14 copies · chains A, B
FUC · alpha-L-fucopyranose · sugar · 4 copies · chains A, B
SO4 · Sulfate ion · ion · 3 copies · chains A, B
CL · Chloride ion · ion · chains A, B

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

Pockets

13 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	572	0.79	0.85	44	TCX
2	571	0.78	0.84	50	TCX
3	387	0.67	0.80	48	SO4, CL
4	535	0.66	0.77	48	empty
5	502	0.65	0.77	47	empty

Interfaces

1 interface between chains.

A–B · 360 Å² buried · 0 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 10 glycan, 6 disulfide, 2 covalent (N-glycosylation, disulfide, covalent ligand).

Compared structures

2WIL · Aged form of human butyrylcholinesterase inhibited by tabun analogue TA5 · the same entry in another collection · chain A against A, TM-score 1.00
P06276 · AlphaFold monomer V2.0 prediction for cholinesterase (P06276) · 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 P06276
Elsewhere: RCSB PDB 2WIL · PDBe 2WIL · UniProt P06276

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