6I0C
Human butyrylcholinesterase in complex with the R enantiomer of a chlorotacrine-tryptophan multi-target inhibitor.
- PDB DOI: https://doi.org/10.2210/pdb6I0C/pdb
- Classification: HYDROLASE
- Organism(s): Homo sapiens
- Expression System: Cricetulus griseus
- Mutation(s): Yes 
- Deposited: 2018-10-25 Released: 2019-03-27 
- Funding Organization(s): French Ministry of Armed Forces
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.67 Å
- R-Value Free: 0.252 
- R-Value Work: 0.190 
- R-Value Observed: 0.193 
This is version 2.1 of the entry. See complete history. 
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
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Molecule | Chains | Sequence Length | Organism | Details | Image |
Cholinesterase | 529 | Homo sapiens | Mutation(s): 4  Gene Names: BCHE, CHE1 EC: 3.1.1.8 | ||
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for P06276 (Homo sapiens) Explore P06276  Go to UniProtKB:  P06276 | |||||
PHAROS:  P06276 GTEx:  ENSG00000114200  | |||||
Entity Groups   | |||||
Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
UniProt Group | P06276 | ||||
Sequence AnnotationsExpand | |||||
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Oligosaccharides
Small Molecules
Ligands 5 Unique | |||||
---|---|---|---|---|---|
ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
GZ5 (Subject of Investigation/LOI) Query on GZ5 | I [auth A] | (2~{R})-2-azanyl-~{N}-[6-[(6-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1~{H}-indol-3-yl)propanamide C30 H36 Cl N5 O MSZVAOQNSCIOAB-RUZDIDTESA-N | |||
NAG Query on NAG | E [auth A], F [auth A], G [auth A] | 2-acetamido-2-deoxy-beta-D-glucopyranose C8 H15 N O6 OVRNDRQMDRJTHS-FMDGEEDCSA-N | |||
MES Query on MES | H [auth A] | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID C6 H13 N O4 S SXGZJKUKBWWHRA-UHFFFAOYSA-N | |||
SO4 Query on SO4 | J [auth A], K [auth A], L [auth A], M [auth A] | SULFATE ION O4 S QAOWNCQODCNURD-UHFFFAOYSA-L | |||
NA Query on NA | N [auth A] | SODIUM ION Na FKNQFGJONOIPTF-UHFFFAOYSA-N |
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.67 Å
- R-Value Free: 0.252 
- R-Value Work: 0.190 
- R-Value Observed: 0.193 
- Space Group: I 4 2 2
Unit Cell:
Length ( Å ) | Angle ( ˚ ) |
---|---|
a = 154.608 | α = 90 |
b = 154.608 | β = 90 |
c = 128.173 | γ = 90 |
Software Name | Purpose |
---|---|
PHENIX | refinement |
autoPROC | data collection |
Aimless | data scaling |
PHASER | phasing |
Coot | model building |
Entry History & Funding Information
Deposition Data
- Released Date: 2019-03-27  Deposition Author(s): Brazzolotto, X., Nachon, F.
Funding Organization | Location | Grant Number |
---|---|---|
French Ministry of Armed Forces | France | PDH-2-NRBC-3-3201 |
Revision History (Full details and data files)
- Version 1.0: 2019-03-27
Type: Initial release - Version 1.1: 2019-08-14
Changes: Data collection, Database references - Version 1.2: 2019-08-21
Changes: Data collection, Database references - Version 1.3: 2020-07-08
Changes: Data collection - Version 2.0: 2020-07-29
Type: Remediation
Reason: Carbohydrate remediation
Changes: Atomic model, Data collection, Derived calculations, Refinement description, Structure summary - Version 2.1: 2024-01-24
Changes: Data collection, Database references, Refinement description, Structure summary