Research workbench
Nonaged form of human butyrylcholinesterase inhibited by tabun analogue TA6
Analyse Nonaged form of human butyrylcholinesterase inhibited by tabun analogue TA6 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2WIK
- Type
- protein
- Length
- 527 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.1
- Source
- HOMO SAPIENS
- Molecule
- Cholinesterase
- EC
- 3.1.1.8
- UniProt
- P06276
- Ligands
- TC5, NAG, FUL, NA, CL, SO4
- Pockets
- 5 · best druggability 0.78
Structure
x-ray diffraction · resolution 2.1 · 1 distinct chain · 36% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cholinesterase (EC 3.1.1.8) | protein | 527 | 36% helix, 17% strand | P06276 |
Ligands and binding sites
- TC5 · Ethyl hydrogen propylamidophosphate · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 8 copies · chains A
- FUL · beta-L-fucopyranose · sugar · 3 copies · chains A
- NA · Sodium ion · metal · chains A
- CL · Chloride ion · ion · 3 copies · chains A
- SO4 · Sulfate ion · ion · 2 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.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 553 | 0.78 | 0.84 | 44 | TC5 |
| 2 | 521 | 0.66 | 0.77 | 46 | empty |
| 3 | 112 | 0.41 | 0.76 | 26 | empty |
| 4 | 68 | 0.38 | 0.79 | 17 | empty |
| 5 | 74 | 0.36 | 0.77 | 17 | CL |
Modifications
Observed in the structure: 6 glycan, 3 disulfide, 1 covalent (N-glycosylation, disulfide, covalent ligand).
Compared structures
- 2WIK · Nonaged form of human butyrylcholinesterase inhibited by tabun analogue TA6 · 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 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 P06276
- Elsewhere: RCSB PDB 2WIK · PDBe 2WIK · UniProt P06276
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