MolNFT v1 · #173337 · protein
Crystal structure of human butyrylcholinesterase in complex with tert- butyl 3-(((2-((1-benzyl-1H-indol-4-YL)OXY)ETHYL)AMINO) METHYL]PIPERIDINE-1-carboxylate
7AWI: “Crystal structure of human butyrylcholinesterase in complex with tert- butyl…”. X-ray diffraction, 4 ligands (S78, NAG, FUC), 4 pockets (best druggability 0.82). MolNFT v1 #173337 on GenesisL1: 3D structure, binding sites and…
- PDB
- 7AWI
- 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
- S78, NAG, FUC, SO4
- Pockets
- 4 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cholinesterase (EC 3.1.1.8) | protein | 526 | 38% helix, 17% strand | P06276 |
Ligands and binding sites
- S78 · 2-((1-benzyl-1H-indol-4-yl)oxy)-N-((1-(tert-butoxycarbonyl)piperidin-3-yl)methyl)ethan-1-aminium · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 8 copies · chains A
- FUC · alpha-L-fucopyranose · sugar · 3 copies · chains A
- SO4 · Sulfate ion · ion · 3 copies · chains A
- GOL · Glycerol · additive · 2 copies · chains A
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1014 | 0.82 | 0.83 | 82 | GOL, S78 |
| 2 | 78 | 0.39 | 0.78 | 21 | empty |
| 3 | 90 | 0.35 | 0.75 | 19 | SO4 |
| 4 | 83 | 0.33 | 0.74 | 16 | empty |
Modifications
Observed in the structure: 6 glycan, 3 disulfide (N-glycosylation, disulfide).
Compared structures
- 7AWI · Crystal structure of human butyrylcholinesterase in complex with tert-butyl… · 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 7AWI · PDBe 7AWI · UniProt P06276
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