Research workbench
Human butyrylcholinesterase in complex with 3-(2-(BUTYL(2- CYCLOHEPTYLETHYL)AMINO)ETHYL)-1H-indol-6-ol
Analyse Human butyrylcholinesterase in complex with 3-(2-(BUTYL(2… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7BO4
- Type
- protein
- Length
- 526 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
- A87, NAG, FUC, SIA, SO4
- Pockets
- 6 · best druggability 0.78
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 | 526 | 37% helix, 17% strand | P06276 |
Ligands and binding sites
- A87 · 3-[2-[butyl(2-cycloheptylethyl)amino]ethyl]-1~{H}-indol-6-ol · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 9 copies · chains A
- FUC · alpha-L-fucopyranose · sugar · 5 copies · chains A
- SIA · N-acetyl-alpha-neuraminic acid · sugar · chains A
- SO4 · Sulfate ion · ion · 4 copies · chains A
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · chains A
- MOH · Methanol · 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 | 542 | 0.78 | 0.84 | 45 | MOH, A87 |
| 2 | 506 | 0.66 | 0.77 | 47 | SO4 |
| 3 | 65 | 0.39 | 0.79 | 14 | empty |
| 4 | 66 | 0.39 | 0.79 | 12 | empty |
| 5 | 91 | 0.38 | 0.76 | 20 | SO4 |
Modifications
Observed in the structure: 6 glycan, 3 disulfide (N-glycosylation, disulfide).
Compared structures
- 7BO4 · Human Butyrylcholinesterase in complex with 3-(2-(butyl(2-cycloheptylethyl)amino)ethyl)-1H… · 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 7BO4 · PDBe 7BO4 · UniProt P06276
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