Structure of PDB 1vxo Chain A Binding Site BS01

Receptor Information
>1vxo Chain A (length=532) Species: 7787 (Tetronarce californica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKP
WSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPS
PRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAF
GFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGG
ASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLN
CNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPT
SLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFM
SGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICP
LMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLV
KELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSQESKWPLFTTKEQKFI
DLNTEPMKVHQRLRVQMCVFWNQFLPKLLNAT
Ligand information
Ligand IDVXA
InChIInChI=1S/CH5O2P/c1-4(2)3/h4H,1H3,(H,2,3)/p-1
InChIKeyBCDIWLCKOCHCIH-UHFFFAOYSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CP(=O)[O-]
CACTVS 3.341C[PH]([O-])=O
ACDLabs 10.04[O-]P(=O)C
OpenEye OEToolkits 1.5.0C[P@H](=O)[O-]
FormulaC H4 O2 P
NameMETHYLPHOSPHONIC ACID ESTER GROUP
ChEMBL
DrugBankDB02825
ZINC
PDB chain1vxo Chain A Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1vxo Reaction Products of Acetylcholinesterase and VX Reveal a Mobile Histidine in the Catalytic Triad
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G118 G119 S200 A201 H440
Binding residue
(residue number reindexed from 1)		G115 G116 S197 A198 H437
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G118 G119 G151 S200 A201 A239 F290 F292 E327 H440
Catalytic site (residue number reindexed from 1) G115 G116 G148 S197 A198 A236 F287 F289 E324 H437
Enzyme Commision number 3.1.1.7: acetylcholinesterase.
Gene Ontology
Molecular Function
GO:0003990 acetylcholinesterase activity
GO:0004104 cholinesterase activity
GO:0052689 carboxylic ester hydrolase activity
Biological Process
GO:0001507 acetylcholine catabolic process in synaptic cleft
GO:0006581 acetylcholine catabolic process
GO:0019695 choline metabolic process
Cellular Component
GO:0005615 extracellular space
GO:0005886 plasma membrane
GO:0043083 synaptic cleft
GO:0045202 synapse
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:1vxo, PDBe:1vxo, PDBj:1vxo
PDBsum1vxo
PubMed
UniProtP04058|ACES_TETCF Acetylcholinesterase (Gene Name=ache)

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