Structure of PDB 7r4e Chain A Binding Site BS01

Receptor Information
>7r4e Chain A (length=537) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPP
EPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLN
VWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMN
YRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLF
GESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATL
LARLVGCPNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGD
FLSDTPEALINTGDFQDLQVLVGVVKDEGSYFLVYGVPGFSKDNESLISR
AQFLAGVRIGVPQASDLAAEAVVLHYTDWLHPEDPTHLRDAMSAVVGDHN
VVCPVAQLAGRLAAQGARVYAYIFEHRASTLTWPLWMGVPHGYEIEFIFG
LPLDPSLNYTTEERIFAQRLMKYWTNFARTGDPNDPRDSKSPQWPPYTTA
AQQYVSLNLKPLEVRRGLRAQTCAFWNRFLPKLLSAT
Ligand information
Ligand IDI1X
InChIInChI=1S/C19H22N4O4/c1-15-8-9-16(13-18(15)23(26)27)19(24)20-10-4-2-5-11-22-12-6-3-7-17(22)14-21-25/h3,6-9,12-14H,2,4-5,10-11H2,1H3,(H,20,24)/p+1
InChIKeyGLQZXKLUIAIZJA-UHFFFAOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1[N+](=O)[O-])C(=O)NCCCCC[n+]2ccccc2C=NO
CACTVS 3.385Cc1ccc(cc1[N+]([O-])=O)C(=O)NCCCCC[n+]2ccccc2C=NO
OpenEye OEToolkits 2.0.7Cc1ccc(cc1[N+](=O)[O-])C(=O)NCCCCC[n+]2ccccc2/C=N/O
CACTVS 3.385Cc1ccc(cc1[N+]([O-])=O)C(=O)NCCCCC[n+]2ccccc2\C=N\O
FormulaC19 H23 N4 O4
Name4-methyl-3-nitro-~{N}-[(2~{E},4~{E})-5-[2-[(oxidanylamino)methyl]pyridin-1-yl]penta-2,4-dienyl]benzamide
ChEMBL
DrugBank
ZINC
PDB chain7r4e Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7r4e Broad-Spectrum Antidote Discovery by Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase.
Resolution3.00001 Å
Binding residue
(original residue number in PDB)		Y72 Y124 E285 W286 F297 S298 Y341
Binding residue
(residue number reindexed from 1)		Y72 Y124 E279 W280 F291 S292 Y335
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.1.7: acetylcholinesterase.
Gene Ontology
Molecular Function
GO:0003990 acetylcholinesterase activity
GO:0004104 cholinesterase activity
GO:0005515 protein binding
GO:0005518 collagen binding
GO:0016787 hydrolase activity
GO:0017171 serine hydrolase activity
GO:0042166 acetylcholine binding
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0043236 laminin binding
GO:0052689 carboxylic ester hydrolase activity
Biological Process
GO:0001919 regulation of receptor recycling
GO:0002076 osteoblast development
GO:0006581 acetylcholine catabolic process
GO:0007155 cell adhesion
GO:0031623 receptor internalization
GO:0060041 retina development in camera-type eye
GO:0095500 acetylcholine receptor signaling pathway
GO:0120162 positive regulation of cold-induced thermogenesis
Cellular Component
GO:0005576 extracellular region
GO:0005604 basement membrane
GO:0005615 extracellular space
GO:0005794 Golgi apparatus
GO:0005886 plasma membrane
GO:0009986 cell surface
GO:0016020 membrane
GO:0031594 neuromuscular junction
GO:0045202 synapse
GO:0048471 perinuclear region of cytoplasm
GO:0098552 side of membrane

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7r4e, PDBe:7r4e, PDBj:7r4e
PDBsum7r4e
PubMed35420233
UniProtP21836|ACES_MOUSE Acetylcholinesterase (Gene Name=Ache)

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