Structure of PDB 3rqw Chain A Binding Site BS01

Receptor Information
>3rqw Chain A (length=307) Species: 198628 (Dickeya dadantii 3937) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVDVSVSIFINKIYGVNTLEQTYKVDGYIVAQWTGKPRKTPGDKPLIVEN
TQIERWINNGLWVPALEFINVVGSPDTGNKRLMLFPDGRVIYNARFLGSF
SNDMDFRLFPFDRQQFVLELEPFSYNNQQLRFSDIQVYTENIDNEEIDEW
WIRGKASTHISDIRYDHLSSVQPNQNEFSRITVRIDAVRNPSYYLWSFIL
PLGLIIAASWSVFWLESFSERLQTSFTLMLTVVAYAFYTSNILPRLPYTT
VIDQMIIAGYGSIFAAILLIIFAHHRQANGVEDDLLIQRCRLAFPLGFLA
IGCVLVI
Ligand information
Ligand IDACH
InChIInChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
InChIKeyOIPILFWXSMYKGL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(OCC[N+](C)(C)C)C
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CC(=O)OCC[N+](C)(C)C
FormulaC7 H16 N O2
NameACETYLCHOLINE
ChEMBLCHEMBL667
DrugBankDB03128
ZINCZINC000003079336
PDB chain3rqw Chain A Residue 323 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3rqw Structure of the pentameric ligand-gated ion channel ELIC cocrystallized with its competitive antagonist acetylcholine.
Resolution2.913 Å
Binding residue
(original residue number in PDB)		F19 Y38 N103
Binding residue
(residue number reindexed from 1)		F9 Y28 N93
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=2.70,Kd=2mM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004888 transmembrane signaling receptor activity
GO:0005216 monoatomic ion channel activity
GO:0005230 extracellular ligand-gated monoatomic ion channel activity
GO:0042802 identical protein binding
Biological Process
GO:0006811 monoatomic ion transport
GO:0007165 signal transduction
GO:0034220 monoatomic ion transmembrane transport
GO:0042391 regulation of membrane potential
Cellular Component
GO:0016020 membrane
GO:0043005 neuron projection

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3rqw, PDBe:3rqw, PDBj:3rqw
PDBsum3rqw
PubMed22395605
UniProtE0SJQ4

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