Structure of PDB 7qbr Chain A Binding Site BS03

Receptor Information
>7qbr Chain A (length=527) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DIIIATKNGKVRGMQLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKW
SDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAP
KPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALG
FLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAA
SVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGC
SRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDM
PDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQE
GLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPA
LEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLER
RDQYTKAEEILSRSIVKRWANFAKYGNPQETQNQSTSWPVFKSTEQKYLT
LNTESTRIMTKLRAQQCRFWTSFFPKV
Ligand information
Ligand IDAI6
InChIInChI=1S/C24H32N4O2/c1-5-12-26-14-16-27(17-15-26)13-7-18-30-22-9-6-8-20-10-11-21(25-23(20)22)19-28(29)24(2,3)4/h1,6,8-11,19H,7,12-18H2,2-4H3/b28-19-
InChIKeyJEJKPOMBHZMGMS-USHMODERSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(C)[N+]([O-])=Cc1ccc2cccc(OCCCN3CCN(CC3)CC#C)c2n1
CACTVS 3.385CC(C)(C)\[N+]([O-])=C\c1ccc2cccc(OCCCN3CCN(CC3)CC#C)c2n1
OpenEye OEToolkits 2.0.7CC(C)(C)/[N+](=C/c1ccc2cccc(c2n1)OCCCN3CCN(CC3)CC#C)/[O-]
OpenEye OEToolkits 2.0.7CC(C)(C)[N+](=Cc1ccc2cccc(c2n1)OCCCN3CCN(CC3)CC#C)[O-]
FormulaC24 H32 N4 O2
NameN-tert-butyl-1-[8-[3-(4-prop-2-ynylpiperazin-1-yl)propoxy]quinolin-2-yl]methanimine oxide;
(Z)-N-tert-butyl-1-(8-(3-(4-(prop-2-yn-1-yl)piperazin-1-yl)propoxy)quinolin-2-yl)methanimine oxide
ChEMBL
DrugBank
ZINC
PDB chain7qbr Chain A Residue 604 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7qbr 8-Hydroxyquinolylnitrones as multifunctional ligands for the therapy of neurodegenerative diseases.
Resolution2.13 Å
Binding residue
(original residue number in PDB)		W82 G116 G117 S198 L286 S287 H438
Binding residue
(residue number reindexed from 1)		W80 G114 G115 S196 L284 S285 H436
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.1.8: cholinesterase.
Gene Ontology
Molecular Function
GO:0001540 amyloid-beta binding
GO:0003824 catalytic activity
GO:0003990 acetylcholinesterase activity
GO:0004104 cholinesterase activity
GO:0005515 protein binding
GO:0016788 hydrolase activity, acting on ester bonds
GO:0019899 enzyme binding
GO:0033265 choline binding
GO:0042802 identical protein binding
GO:0052689 carboxylic ester hydrolase activity
Biological Process
GO:0006581 acetylcholine catabolic process
GO:0006805 xenobiotic metabolic process
GO:0007584 response to nutrient
GO:0007612 learning
GO:0008285 negative regulation of cell population proliferation
GO:0009410 response to xenobiotic stimulus
GO:0014016 neuroblast differentiation
GO:0016486 peptide hormone processing
GO:0019695 choline metabolic process
GO:0043279 response to alkaloid
GO:0050783 cocaine metabolic process
GO:0050805 negative regulation of synaptic transmission
GO:0051384 response to glucocorticoid
GO:0051593 response to folic acid
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005641 nuclear envelope lumen
GO:0005783 endoplasmic reticulum
GO:0005788 endoplasmic reticulum lumen
GO:0005886 plasma membrane
GO:0072562 blood microparticle

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7qbr, PDBe:7qbr, PDBj:7qbr
PDBsum7qbr
PubMed37250172
UniProtP06276|CHLE_HUMAN Cholinesterase (Gene Name=BCHE)

[Back to BioLiP]