4BTL

Aromatic interactions in acetylcholinesterase-inhibitor complexes

PDB DOI: https://doi.org/10.2210/pdb4BTL/pdb

Classification: HYDROLASE
Organism(s): Mus musculus
Expression System: Homo sapiens
Mutation(s): No

Deposited: 2013-06-18 Released: 2013-09-11
Deposition Author(s): Andersson, C.D., Forsgren, N., Akfur, C., Allgardsson, A., Qian, W., Engdahl, C., Berg, L., Ekstrom, F., Linusson, A.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.50 Å
R-Value Free: 0.232
R-Value Work: 0.191
R-Value Observed: 0.192

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.4 of the entry. See complete history.

Macromolecule Content

Total Structure Weight: 129.36 kDa
Atom Count: 8,961
Modelled Residue Count: 1,069
Deposited Residue Count: 1,086
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
ACETYLCHOLINESTERASE	A, B	543	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 Annotations Expand
Reference Sequence

Small Molecules

Ligands 4 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
PE3 Query on PE3 Download Ideal Coordinates CCD File SDF format, chain E [auth A] SDF format, chain F [auth A] SDF format, chain J [auth A] SDF format, chain L [auth A] SDF format, chain M [auth A] SDF format, chain O [auth B] SDF format, chain Q [auth B] SDF format, chain T [auth B] SDF format, chain U [auth B] SDF format, chain W [auth B] SDF format, chain Y [auth B] MOL2 format, chain E [auth A] MOL2 format, chain F [auth A] MOL2 format, chain J [auth A] MOL2 format, chain L [auth A] MOL2 format, chain M [auth A] MOL2 format, chain O [auth B] MOL2 format, chain Q [auth B] MOL2 format, chain T [auth B] MOL2 format, chain U [auth B] MOL2 format, chain W [auth B] MOL2 format, chain Y [auth B]	E [auth A] F [auth A] J [auth A] L [auth A] M [auth A] E [auth A], F [auth A], J [auth A], L [auth A], M [auth A], O [auth B], Q [auth B], T [auth B], U [auth B], W [auth B], Y [auth B]	3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL C₂₈ H₅₈ O₁₅ ILLKMACMBHTSHP-UHFFFAOYSA-N		Interactions Focus chain E [auth A] Focus chain F [auth A] Focus chain J [auth A] Focus chain L [auth A] Focus chain M [auth A] Focus chain O [auth B] Focus chain Q [auth B] Focus chain T [auth B] Focus chain U [auth B] Focus chain W [auth B] Focus chain Y [auth B] Interactions & Density Focus chain E [auth A] Focus chain F [auth A] Focus chain J [auth A] Focus chain L [auth A] Focus chain M [auth A] Focus chain O [auth B] Focus chain Q [auth B] Focus chain T [auth B] Focus chain U [auth B] Focus chain W [auth B] Focus chain Y [auth B]
5GZ Query on 5GZ Download Ideal Coordinates CCD File SDF format, chain C [auth A] SDF format, chain I [auth A] SDF format, chain N [auth B] SDF format, chain V [auth B] MOL2 format, chain C [auth A] MOL2 format, chain I [auth A] MOL2 format, chain N [auth B] MOL2 format, chain V [auth B]	C [auth A], I [auth A], N [auth B], V [auth B]	4-(2-chloro-6-nitrophenoxy)-N-[2-(diethylamino)ethyl]benzenesulfonamide C₁₈ H₂₂ Cl N₃ O₅ S NBPRMWUQGSKNES-UHFFFAOYSA-N		Interactions Focus chain C [auth A] Focus chain I [auth A] Focus chain N [auth B] Focus chain V [auth B] Interactions & Density Focus chain C [auth A] Focus chain I [auth A] Focus chain N [auth B] Focus chain V [auth B]
NAG Query on NAG Download Ideal Coordinates CCD File SDF format, chain D [auth A] SDF format, chain G [auth A] SDF format, chain P [auth B] SDF format, chain R [auth B] MOL2 format, chain D [auth A] MOL2 format, chain G [auth A] MOL2 format, chain P [auth B] MOL2 format, chain R [auth B]	D [auth A], G [auth A], P [auth B], R [auth B]	2-acetamido-2-deoxy-beta-D-glucopyranose C₈ H₁₅ N O₆ OVRNDRQMDRJTHS-FMDGEEDCSA-N		Interactions Focus chain D [auth A] Focus chain G [auth A] Focus chain P [auth B] Focus chain R [auth B] Interactions & Density Focus chain D [auth A] Focus chain G [auth A] Focus chain P [auth B] Focus chain R [auth B]
EDO Query on EDO Download Ideal Coordinates CCD File SDF format, chain H [auth A] SDF format, chain K [auth A] SDF format, chain X [auth B] SDF format, chain S [auth B] MOL2 format, chain H [auth A] MOL2 format, chain K [auth A] MOL2 format, chain X [auth B] MOL2 format, chain S [auth B]	H [auth A], K [auth A], S [auth B], X [auth B]	1,2-ETHANEDIOL C₂ H₆ O₂ LYCAIKOWRPUZTN-UHFFFAOYSA-N		Interactions Focus chain H [auth A] Focus chain K [auth A] Focus chain S [auth B] Focus chain X [auth B] Interactions & Density Focus chain H [auth A] Focus chain K [auth A] Focus chain S [auth B] Focus chain X [auth B]

Binding Affinity Annotations
ID	Source	Binding Affinity
5GZ	PDBBind: 4BTL	IC50: 2500 (nM) from 1 assay(s)
	BindingDB: 4BTL	IC50: 2500 (nM) from 1 assay(s)
	Binding MOAD: 4BTL	IC50: 2500 (nM) from 1 assay(s)

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 2.50 Å
R-Value Free: 0.232
R-Value Work: 0.191
R-Value Observed: 0.192
Space Group: P 2₁ 2₁ 2₁

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 78.671	α = 90
b = 110.824	β = 90
c = 227.112	γ = 90

Software Package:

Software Name	Purpose
PHENIX	refinement
XDS	data reduction
SCALA	data scaling
REFMAC	phasing

Structure Validation

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Ligand Structure Quality Assessment

Entry History

Deposition Data

Released Date: 2013-09-11

Deposition Author(s):

Revision History (Full details and data files)

Version 1.0: 2013-09-11
Type: Initial release
Version 1.1: 2013-10-30
Changes: Database references
Version 1.2: 2018-01-17
Changes: Data collection
Version 1.3: 2020-07-29
Type: Remediation
Reason: Carbohydrate remediation
Changes: Advisory, Data collection, Derived calculations, Other, Structure summary
Version 1.4: 2023-12-20
Changes: Data collection, Database references, Refinement description, Structure summary