6ARY
Crystal structure of an insecticide-resistant acetylcholinesterase mutant from the malaria vector Anopheles gambiae in complex with a difluoromethyl ketone inhibitor
- PDB DOI: https://doi.org/10.2210/pdb6ARY/pdb
- Classification: HYDROLASE/Hydrolase Inhibitor
- Organism(s): Anopheles gambiae
- Expression System: Spodoptera frugiperda
- Mutation(s): Yes
- Deposited: 2017-08-23 Released: 2018-01-10
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.26 Å
- R-Value Free: 0.186
- R-Value Work: 0.162
- R-Value Observed: 0.163
This is version 1.2 of the entry. See complete history.
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| Acetylcholinesterase | 542 | Anopheles gambiae | Mutation(s): 1 Gene Names: Ace, ACE1, ACHE1, AGAP001356 EC: 3.1.1.7 |  | |
UniProt | |||||
Find proteins for Q869C3 (Anopheles gambiae) Explore Q869C3 Go to UniProtKB: Q869C3 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | Q869C3 | ||||
Sequence AnnotationsExpand | |||||
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Small Molecules
| Ligands 4 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| NAG Query on NAG | D [auth A], E [auth A], J [auth B] | 2-acetamido-2-deoxy-beta-D-glucopyranose C8 H15 N O6 OVRNDRQMDRJTHS-FMDGEEDCSA-N |  | ||
| BT7 Query on BT7 | C [auth A], I [auth B] | (1S)-2,2-difluoro-1-[1-(pentan-3-yl)-1H-pyrazol-4-yl]ethan-1-ol C10 H16 F2 N2 O LKTXIVWHOJXFEW-VIFPVBQESA-N |  | ||
| FLC Query on FLC | F [auth A], G [auth A], K [auth B], L [auth B] | CITRATE ANION C6 H5 O7 KRKNYBCHXYNGOX-UHFFFAOYSA-K |  | ||
| CL Query on CL | H [auth A] | CHLORIDE ION Cl VEXZGXHMUGYJMC-UHFFFAOYSA-M |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.26 Å
- R-Value Free: 0.186
- R-Value Work: 0.162
- R-Value Observed: 0.163
- Space Group: P 61
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 150.333 | α = 90 |
| b = 150.333 | β = 90 |
| c = 226.478 | γ = 120 |
| Software Name | Purpose |
|---|---|
| PHENIX | refinement |
| HKL-2000 | data collection |
| HKL-2000 | data scaling |
| PDB_EXTRACT | data extraction |
| PHASER | phasing |
| Coot | model building |
| HKL-2000 | data reduction |
Entry History
Deposition Data
- Released Date: 2018-01-10 Deposition Author(s): Cheung, J., Mahmood, A., Kalathur, R., Lixuan, L., Carlier, P.R.
Revision History (Full details and data files)
- Version 1.0: 2018-01-10
Type: Initial release - Version 1.1: 2020-07-29
Type: Remediation
Reason: Carbohydrate remediation
Changes: Data collection, Derived calculations, Structure summary - Version 1.2: 2023-10-04
Changes: Data collection, Database references, Refinement description, Structure summary
