5FPP
Structure of a pre-reaction ternary complex between sarin- acetylcholinesterase and HI-6
- PDB DOI: https://doi.org/10.2210/pdb5FPP/pdb
- Classification: HYDROLASE
- Organism(s): Mus musculus
- Expression System: Homo sapiens
- Mutation(s): No 
- Deposited: 2015-12-02 Released: 2016-05-11 
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.40 Å
- R-Value Free: 0.213 
- R-Value Work: 0.176 
- R-Value Observed: 0.176 
This is version 1.5 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 | 548 | Mus musculus | Mutation(s): 0  EC: 3.1.1.7 | ||
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for P21836 (Mus musculus) Explore P21836  Go to UniProtKB:  P21836 | |||||
IMPC:  MGI:87876 | |||||
Entity Groups   | |||||
Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
UniProt Group | P21836 | ||||
Sequence AnnotationsExpand | |||||
|
Small Molecules
Ligands 5 Unique | |||||
---|---|---|---|---|---|
ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
HI6 Query on HI6 | G [auth A], H [auth B] | 4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM C14 H16 N4 O3 FJZDLOMCEPUCII-UHFFFAOYSA-P | |||
P6G Query on P6G | E [auth A] | HEXAETHYLENE GLYCOL C12 H26 O7 IIRDTKBZINWQAW-UHFFFAOYSA-N | |||
NAG Query on NAG | C [auth A] | 2-acetamido-2-deoxy-beta-D-glucopyranose C8 H15 N O6 OVRNDRQMDRJTHS-FMDGEEDCSA-N | |||
AE3 Query on AE3 | F [auth A], I [auth B] | 2-(2-ETHOXYETHOXY)ETHANOL C6 H14 O3 XXJWXESWEXIICW-UHFFFAOYSA-N | |||
CO3 Query on CO3 | D [auth A], J [auth B] | CARBONATE ION C O3 BVKZGUZCCUSVTD-UHFFFAOYSA-L |
Modified Residues 1 Unique | |||||
---|---|---|---|---|---|
ID | Chains | Type | Formula | 2D Diagram | Parent |
SGB Query on SGB | A, B | L-PEPTIDE LINKING | C7 H16 N O5 P | SER |
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.40 Å
- R-Value Free: 0.213 
- R-Value Work: 0.176 
- R-Value Observed: 0.176 
- Space Group: P 21 21 21
Unit Cell:
Length ( Å ) | Angle ( ˚ ) |
---|---|
a = 78.825 | α = 90 |
b = 111.552 | β = 90 |
c = 227.556 | γ = 90 |
Software Name | Purpose |
---|---|
PHENIX | refinement |
XDS | data reduction |
SCALA | data scaling |
REFMAC | phasing |
Entry History 
Deposition Data
- Released Date: 2016-05-11  Deposition Author(s): Allgardsson, A., Berg, L., Akfur, C., Hornberg, A., Worek, F., Linusson, A., Ekstrom, F.
Revision History (Full details and data files)
- Version 1.0: 2016-05-11
Type: Initial release - Version 1.1: 2016-06-01
Changes: Database references - Version 1.2: 2018-01-17
Changes: Data collection - Version 1.3: 2020-07-29
Type: Remediation
Reason: Carbohydrate remediation
Changes: Data collection, Derived calculations, Other, Structure summary - Version 1.4: 2021-05-12
Changes: Derived calculations, Structure summary - Version 1.5: 2024-01-10
Changes: Data collection, Database references, Refinement description