Structure of PDB 2v96 Chain A Binding Site BS02

Receptor Information
>2v96 Chain A (length=528) 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
KELNYTAEEEALSRRIMHYWATFAKTGNPNEPSKWPLFTTKEQKFIDLNT
EPMKVHQRLRVQMCVFWNQFLPKLLNAT
Ligand information
Ligand IDCFQ
InChIInChI=1S/C13H19AsF3NO3/c1-14(2,3)8-9-21-12(13(15,16)17)10-6-4-5-7-11(10)18(19)20/h4-7,12H,8-9H2,1-3H3,(H,19,20)/q+2/t12-/m0/s1
InChIKeyLUSVMAVUPPIHKA-LBPRGKRZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[As+](C)(C)CCO[C@@H](c1ccccc1[N+](=O)O)C(F)(F)F
OpenEye OEToolkits 1.5.0C[As+](C)(C)CCOC(c1ccccc1[N+](=O)O)C(F)(F)F
CACTVS 3.341C[As+](C)(C)CCO[C@@H](c1ccccc1[N+](O)=O)C(F)(F)F
ACDLabs 10.04FC(F)(F)C(OCC[As+](C)(C)C)c1ccccc1[N+](=O)O
CACTVS 3.341C[As+](C)(C)CCO[CH](c1ccccc1[N+](O)=O)C(F)(F)F
FormulaC13 H19 As F3 N O3
Name1-(2-nitrophenyl)-2,2,2-trifluoroethyl]-arsenocholine
ChEMBL
DrugBankDB07555
ZINC
PDB chain2v96 Chain A Residue 1537 [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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PDB2v96 Use of a 'Caged' Analog to Study Traffic of Choline within Acetylcholinesterase by Kinetic Crystallography
Resolution2.4 Å
Binding residue
(original residue number in PDB)		W84 G117 E199 S200 F330 F331 Y334 H440
Binding residue
(residue number reindexed from 1)		W81 G114 E196 S197 F327 F328 Y331 H437
Annotation score1
Binding affinityMOAD: Ki=29uM
PDBbind-CN: -logKd/Ki=4.54,Ki=29uM
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:2v96, PDBe:2v96, PDBj:2v96
PDBsum2v96
PubMed18007027
UniProtP04058|ACES_TETCF Acetylcholinesterase (Gene Name=ache)

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