Download MendeleyRoom temperature crystallography of human acetylcholinesterase bound to a substrate analogue 4K-TMA: Towards a neutron structure
Gerlits, O., Blakeley, M.P., Keen, D.A., Radic, Z., Kovalevsky, A.(2021) Curr Res Struct Biol 3: 206-215
7RB7
Room temperature structure of hAChE in complex with substrate analog 4K-TMA and MMB4 oxime
- PDB DOI: https://doi.org/10.2210/pdb7RB7/pdb
- Classification: HYDROLASE
- Organism(s): Homo sapiens
- Expression System: Homo sapiens
- Mutation(s): No
- Deposited: 2021-07-05 Released: 2021-09-22
- Funding Organization(s): National Institutes of Health/National Institute of Neurological Disorders and Stroke (NIH/NINDS)
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.60 Å
- R-Value Free: 0.214
- R-Value Work: 0.190
- R-Value Observed: 0.191
Starting Model: experimental
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This is version 1.2 of the entry. See complete history.
Literature
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| Acetylcholinesterase | 550 | Homo sapiens | Mutation(s): 0 Gene Names: ACHE EC: 3.1.1.7 |  | |
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for P22303 (Homo sapiens) Explore P22303 Go to UniProtKB: P22303 | |||||
PHAROS: P22303 GTEx: ENSG00000087085 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P22303 | ||||
Sequence AnnotationsExpand | |||||
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Small Molecules
| Ligands 2 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| 3VI (Subject of Investigation/LOI) Query on 3VI | D [auth A], F [auth B] | 1,1'-methylenebis{4-[(E)-(hydroxyimino)methyl]pyridin-1-ium} C13 H14 N4 O2 CMMIGIRGSXYBDN-UHFFFAOYSA-P |  | ||
| NWA (Subject of Investigation/LOI) Query on NWA | C [auth A], E [auth B] | 4,4-DIHYDROXY-N,N,N-TRIMETHYLPENTAN-1-AMINIUM C8 H20 N O2 WEYSSHXEYINXQE-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.60 Å
- R-Value Free: 0.214
- R-Value Work: 0.190
- R-Value Observed: 0.191
- Space Group: P 31
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 125.462 | α = 90 |
| b = 125.462 | β = 90 |
| c = 130.948 | γ = 120 |
| Software Name | Purpose |
|---|---|
| PHENIX | refinement |
| HKL-3000 | data reduction |
| HKL-3000 | data scaling |
| PHASER | phasing |
Entry History & Funding Information
Deposition Data
- Released Date: 2021-09-22 Deposition Author(s): Kovalevsky, A., Gerlits, O., Radic, Z.
| Funding Organization | Location | Grant Number |
|---|---|---|
| National Institutes of Health/National Institute of Neurological Disorders and Stroke (NIH/NINDS) | United States | U01 NS083451 |
Revision History (Full details and data files)
- Version 1.0: 2021-09-22
Type: Initial release - Version 1.1: 2023-10-18
Changes: Data collection, Refinement description - Version 1.2: 2024-11-06
Changes: Structure summary
