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Crystal structure of an insecticide-resistant acetylcholinesterase mutant from the malaria vector anopheles gambiae in complex with a difluoromethyl ketone inhibitor
Analyse Crystal structure of an insecticide-resistant acetylcholinesterase mutant from… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6ARY
- Type
- protein
- Length
- 1,074 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetylcholinesterase
- EC
- 3.1.1.7
- UniProt
- Q869C3
- Ligands
- BT7, NAG, CL
- Pockets
- 11 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 36% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Acetylcholinesterase (EC 3.1.1.7) | protein | 537 | 36% helix, 17% strand | Q869C3 |
Ligands and binding sites
- BT7 · (1S)-2,2-difluoro-1-[1-(pentan-3-yl)-1H-pyrazol-4-yl]ethan-1-ol · ligand · 2 copies · chains A, B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 3 copies · chains A, B
- CL · Chloride ion · ion · chains A
- FLC · Citrate anion · additive · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 267 | 0.80 | 0.92 | 52 | BT7 |
| 2 | 249 | 0.78 | 0.91 | 47 | BT7 |
| 3 | 127 | 0.69 | 0.90 | 26 | empty |
| 4 | 111 | 0.68 | 0.91 | 23 | empty |
| 5 | 59 | 0.58 | 0.91 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 706 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide, 3 glycan, 2 covalent (disulfide, N-glycosylation, covalent ligand).
Compared structures
- 6ARY · Crystal structure of an insecticide-resistant acetylcholinesterase mutant from the… · the same entry in another collection · chain A against A, TM-score 1.00
- Q869C3 · AlphaFold monomer V2.0 prediction for acetylcholinesterase (Q869C3) · a predicted model of the same protein · chain B 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 Q869C3
- Elsewhere: RCSB PDB 6ARY · PDBe 6ARY · UniProt Q869C3
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