Research workbench
Crystal structure of soman-aged human butyryl cholinesterase in complex with the substrate analog butyrylthiocholine
Analyse Crystal structure of soman-aged human butyryl cholinesterase in complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1P0P
- Type
- protein
- Length
- 522 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
- VXA, BCH, NAG, FUC, CL, SO4
- Pockets
- 6 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 35% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cholinesterase (EC 3.1.1.8) | protein | 522 | 35% helix, 17% strand | P06276 |
Ligands and binding sites
- VXA · Methylphosphonic acid ester group · ligand · chains A
- BCH · 2-(butyrylsulfanyl)-N,N,N-trimethylethanaminium · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 7 copies · chains A
- FUC · alpha-L-fucopyranose · sugar · 2 copies · chains A
- CL · Chloride ion · ion · 2 copies · chains A
- SO4 · Sulfate ion · ion · chains A
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 493 | 0.79 | 0.86 | 48 | VXA, BCH |
| 2 | 516 | 0.66 | 0.77 | 48 | empty |
| 3 | 64 | 0.43 | 0.81 | 14 | empty |
| 4 | 133 | 0.42 | 0.76 | 29 | empty |
| 5 | 78 | 0.41 | 0.79 | 16 | empty |
Modifications
Observed in the structure: 5 glycan, 3 disulfide, 1 covalent (N-glycosylation, disulfide, covalent ligand).
Compared structures
- 1P0P · Crystal structure of soman-aged human butyryl cholinesterase in complex with the… · 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 1P0P · PDBe 1P0P · UniProt P06276
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