MolNFT v1 · #53032 · protein
Nonaged form of human butyrylcholinesterase inhibited by tabun analogue TA5
2WIJ: “Nonaged form of human butyrylcholinesterase inhibited by tabun analogue TA5”. X-ray diffraction, 6 ligands (TN7, NAG, FUL), 5 pockets (best druggability 0.78). MolNFT v1 #53032 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 2WIJ
- Type
- protein
- Length
- 527 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cholinesterase
- EC
- 3.1.1.8
- UniProt
- P06276
- Ligands
- TN7, NAG, FUL, NA, SO4, CL
- Pockets
- 5 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cholinesterase (EC 3.1.1.8) | protein | 527 | 37% helix, 16% strand | P06276 |
Ligands and binding sites
- TN7 · ethyl hydrogen ethylamidophosphate · 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
- SO4 · Sulfate ion · ion · 2 copies · chains A
- CL · Chloride 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 | 561 | 0.78 | 0.85 | 46 | TN7 |
| 2 | 512 | 0.66 | 0.77 | 41 | empty |
| 3 | 61 | 0.39 | 0.80 | 18 | empty |
| 4 | 73 | 0.36 | 0.77 | 21 | empty |
| 5 | 85 | 0.33 | 0.74 | 18 | empty |
Modifications
Observed in the structure: 6 glycan, 3 disulfide, 1 covalent (N-glycosylation, disulfide, covalent ligand).
Compared structures
- 2WIJ · Nonaged 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 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 2WIJ · PDBe 2WIJ · UniProt P06276
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