2V97
Structure of the unphotolysed complex of TcAChE with 1-(2- nitrophenyl)-2,2,2-trifluoroethyl-arsenocholine after a 9 seconds annealing to room temperature
- PDB DOI: https://doi.org/10.2210/pdb2V97/pdb
- Classification: HYDROLASE
- Organism(s): Tetronarce californica
- Mutation(s): No
- Deposited: 2007-08-22 Released: 2007-11-20
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.40 Å
- R-Value Free: 0.272
- R-Value Work: 0.207
- R-Value Observed: 0.207
This is version 1.6 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 | 537 | Tetronarce californica | Mutation(s): 0 EC: 3.1.1.7 |  | |
UniProt | |||||
Find proteins for P04058 (Tetronarce californica) Explore P04058 Go to UniProtKB: P04058 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P04058 | ||||
Sequence AnnotationsExpand | |||||
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Small Molecules
| Ligands 3 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| CFQ Query on CFQ | D [auth A], E [auth A], H [auth B], I [auth B] | 1-(2-nitrophenyl)-2,2,2-trifluoroethyl]-arsenocholine C13 H19 As F3 N O3 LUSVMAVUPPIHKA-LBPRGKRZSA-N |  | ||
| NAG Query on NAG | F [auth A], G [auth A], J [auth B], K [auth B] | 2-acetamido-2-deoxy-beta-D-glucopyranose C8 H15 N O6 OVRNDRQMDRJTHS-FMDGEEDCSA-N |  | ||
| CL Query on CL | C [auth A] | CHLORIDE ION Cl VEXZGXHMUGYJMC-UHFFFAOYSA-M |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.40 Å
- R-Value Free: 0.272
- R-Value Work: 0.207
- R-Value Observed: 0.207
- Space Group: P 21 21 21
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 91.2 | α = 90 |
| b = 104.46 | β = 90 |
| c = 148.05 | γ = 90 |
| Software Name | Purpose |
|---|---|
| CNS | refinement |
| XDS | data reduction |
| XSCALE | data scaling |
| CNS | phasing |
Entry History
Deposition Data
- Released Date: 2007-11-20 Deposition Author(s): Colletier, J.-P., Sanson, B., Royant, A., Specht, A., Nachon, F., Masson, P., Zaccai, G., Sussman, J.L., Goeldner, M., Silman, I., Bourgeois, D., Weik, M.
Revision History (Full details and data files)
- Version 1.0: 2007-11-20
Type: Initial release - Version 1.1: 2011-05-08
Changes: Version format compliance - Version 1.2: 2011-07-13
Changes: Version format compliance - Version 1.3: 2019-04-03
Changes: Data collection, Experimental preparation, Other - Version 1.4: 2020-07-29
Type: Remediation
Reason: Carbohydrate remediation
Changes: Data collection, Derived calculations, Other, Structure summary - Version 1.5: 2021-05-12
Changes: Derived calculations, Structure summary - Version 1.6: 2023-12-13
Changes: Data collection, Database references, Refinement description
