MolNFT v1 · #147743 · protein
Crystal structure of a variant of human butyrylcholinesterase expressed in bacteria.
6EMI: “Crystal structure of a variant of human butyrylcholinesterase expressed in bacteria.”. X-ray diffraction, 1 ligand (CL), 9 pockets (best druggability 0.79). MolNFT v1 #147743 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 6EMI
- Type
- protein
- Length
- 1,054 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
- CL
- Pockets
- 9 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Cholinesterase (EC 3.1.1.8) | protein | 527 | 37% helix, 16% strand | P06276 |
Ligands and binding sites
- CL · Chloride ion · ion · 7 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 17 copies · chains A, B
- PGE · Triethylene glycol · additive · 9 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · 4 copies · chains A, B
- PG4 · Tetraethylene glycol · additive · 2 copies · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 516 | 0.79 | 0.86 | 45 | EDO, PGE |
| 2 | 541 | 0.78 | 0.85 | 44 | PGE |
| 3 | 699 | 0.72 | 0.78 | 69 | EDO |
| 4 | 420 | 0.64 | 0.77 | 40 | EDO |
| 5 | 414 | 0.63 | 0.77 | 40 | empty |
Interfaces
1 interface between chains.
- A–B · 271 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 5 disulfide (disulfide).
Compared structures
- 6EMI · Crystal structure of a variant of human butyrylcholinesterase expressed in bacteria. · 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 0.99
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 6EMI · PDBe 6EMI · UniProt P06276
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.