Structure of PDB 8dt4 Chain B Binding Site BS01

Receptor Information
>8dt4 Chain B (length=540) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPK
QPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWT
PYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRV
GAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGES
AGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAH
LVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVV
DGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESL
ISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVG
DHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEF
IFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPY
TAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSAT
Ligand information
Ligand ID3VI
InChIInChI=1S/C13H12N4O2/c18-14-9-12-1-5-16(6-2-12)11-17-7-3-13(4-8-17)10-15-19/h1-10H,11H2/p+2
InChIKeyCMMIGIRGSXYBDN-UHFFFAOYSA-P
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c[n+](ccc1C=NO)C[n+]2ccc(cc2)C=NO
OpenEye OEToolkits 2.0.7c1c(cc[n+](c1)C[n+]2ccc(cc2)/C=N/O)/C=N/O
ACDLabs 12.01O\N=C\c1cc[n+](C[n+]2ccc(\C=N\O)cc2)cc1
CACTVS 3.385O\N=C\c1cc[n+](C[n+]2ccc(cc2)\C=N\O)cc1
CACTVS 3.385ON=Cc1cc[n+](C[n+]2ccc(cc2)C=NO)cc1
FormulaC13 H14 N4 O2
Name1,1'-methylenebis{4-[(E)-(hydroxyimino)methyl]pyridin-1-ium}
ChEMBLCHEMBL1181952
DrugBank
ZINCZINC000005567226
PDB chain8dt4 Chain B Residue 602 [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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PDB8dt4 Structural and dynamic effects of paraoxon binding to human acetylcholinesterase by X-ray crystallography and inelastic neutron scattering.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		W286 F338 Y341
Binding residue
(residue number reindexed from 1)		W283 F335 Y338
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.1.7: acetylcholinesterase.
Gene Ontology
Molecular Function
GO:0001540 amyloid-beta binding
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:0001507 acetylcholine catabolic process in synaptic cleft
GO:0001919 regulation of receptor recycling
GO:0002076 osteoblast development
GO:0006581 acetylcholine catabolic process
GO:0007155 cell adhesion
GO:0007399 nervous system development
GO:0007416 synapse assembly
GO:0031623 receptor internalization
GO:0032223 negative regulation of synaptic transmission, cholinergic
GO:0042982 amyloid precursor protein metabolic process
GO:0050714 positive regulation of protein secretion
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:0005634 nucleus
GO:0005794 Golgi apparatus
GO:0005886 plasma membrane
GO:0009986 cell surface
GO:0016020 membrane
GO:0031594 neuromuscular junction
GO:0043083 synaptic cleft
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
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Cellular Component
External links
PDB RCSB:8dt4, PDBe:8dt4, PDBj:8dt4
PDBsum8dt4
PubMed36265484
UniProtP22303|ACES_HUMAN Acetylcholinesterase (Gene Name=ACHE)

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