Structure of PDB 2wg2 Chain A Binding Site BS01

Receptor Information
>2wg2 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 IDGD8
InChIInChI=1S/C7H17O2P/c1-6(7(2,3)4)9-10(5)8/h6,10H,1-5H3/t6-/m1/s1
InChIKeyQZUGWOMGKDLYKO-ZCFIWIBFSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(OC(C)C(C)(C)C)C
CACTVS 3.341C[C@@H](O[P@@H](C)=O)C(C)(C)C
OpenEye OEToolkits 1.5.0CC(C(C)(C)C)OP(=O)C
CACTVS 3.341C[CH](O[PH](C)=O)C(C)(C)C
OpenEye OEToolkits 1.5.0C[C@H](C(C)(C)C)O[P@H](=O)C
FormulaC7 H17 O2 P
Name(1R)-1,2,2-TRIMETHYLPROPYL (S)-METHYLPHOSPHINATE
ChEMBL
DrugBankDB07821
ZINCZINC000038494900
PDB chain2wg2 Chain A Residue 2540 [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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PDB2wg2 Crystallographic Snapshots of Nonaged and Aged Conjugates of Soman with Acetylcholinesterase, and of a Ternary Complex of the Aged Conjugate with Pralidoxime.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		W84 G117 G118 G119 S200 A201 H440
Binding residue
(residue number reindexed from 1)		W81 G114 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:2wg2, PDBe:2wg2, PDBj:2wg2
PDBsum2wg2
PubMed19642642
UniProtP04058|ACES_TETCF Acetylcholinesterase (Gene Name=ache)

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