Research workbench
Crystal structure of soman-aged human butyryl cholinesterase
Analyse Crystal structure of soman-aged human butyryl cholinesterase in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1P0Q
- 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, NAG, FUC, SO4, CL
- Pockets
- 5 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cholinesterase (EC 3.1.1.8) | protein | 522 | 37% helix, 17% strand | P06276 |
Ligands and binding sites
- VXA · Methylphosphonic acid ester group · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 6 copies · chains A
- FUC · alpha-L-fucopyranose · sugar · 2 copies · chains A
- SO4 · Sulfate ion · ion · chains A
- CL · Chloride ion · ion · chains A
- GOL · Glycerol · additive · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1031 | 0.80 | 0.81 | 86 | VXA, GOL |
| 2 | 131 | 0.43 | 0.76 | 29 | empty |
| 3 | 84 | 0.42 | 0.79 | 15 | empty |
| 4 | 58 | 0.41 | 0.81 | 14 | empty |
| 5 | 72 | 0.38 | 0.78 | 19 | CL |
Modifications
Observed in the structure: 4 glycan, 3 disulfide, 1 covalent (N-glycosylation, disulfide, covalent ligand).
Compared structures
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 1P0Q · PDBe 1P0Q · UniProt P06276
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