Structure of PDB 8esk Chain A Binding Site BS01

Receptor Information
>8esk Chain A (length=395) Species: 7787 (Tetronarce californica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEHETRLVANLLENYNKVIRPVEHHTHFVDITVGLQLIQLISVDEVNQIV
ETNVRLRQQWIDVRLRWNPADYGGIKKIRLPSDDVWLPDLVLYNNADGDF
AIVHMTKLLLDYTGKIMWTPPAIFKSYCEIIVTHFPFDQQNCTMKLGIWT
YDGTKVSISPESDRPDLSTFMESGEWVMKDYRGWKHWVYYTCCPDTPYLD
ITYHFIMQRIPLYFVVNVIIPCLLFSFLTGLVFYLPTDSGEKMTLSISVL
LSLTVFLLVIVELIPSTSSAVPLIGKYMLFTMIFVISSIIITVVVINTHH
RSPSTHTMPQWVRKIFIDTIPNVMFFSTMKRPDVKSAIEGVKYIAEHMKS
DEESSNAAEEWKYVAMVIDHILLCVFMLICIIGTVSVFAGRLIEL
Ligand information
Ligand IDRBR
InChIInChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1
InChIKeyYXRDKMPIGHSVRX-OOJCLDBCSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C=CC[N+]1(CCCC1)C1CC2C3CCC4CC(O)C(CC4(C)C3CCC2(C)C1OC(C)=O)N1CCOCC1
CACTVS 3.385CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)N5CCOCC5)[N+]6(CCCC6)CC=C
CACTVS 3.385CC(=O)O[CH]1[CH](C[CH]2[CH]3CC[CH]4C[CH](O)[CH](C[C]4(C)[CH]3CC[C]12C)N5CCOCC5)[N+]6(CCCC6)CC=C
OpenEye OEToolkits 2.0.7CC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C
OpenEye OEToolkits 2.0.7CC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C
FormulaC32 H53 N2 O4
Namerocuronium
ChEMBLCHEMBL1201244
DrugBankDB00728
ZINCZINC000053229445
PDB chain8esk Chain A Residue 501 [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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PDB8esk Structural interplay of anesthetics and paralytics on muscle nicotinic receptors.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		Y93 W149 Y190 C192 Y198
Binding residue
(residue number reindexed from 1)		Y93 W149 Y190 C192 Y198
Annotation score1
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:0005231 excitatory extracellular ligand-gated monoatomic ion channel activity
GO:0022848 acetylcholine-gated monoatomic cation-selective channel activity
GO:1904315 transmitter-gated monoatomic ion channel activity involved in regulation of postsynaptic membrane potential
Biological Process
GO:0006811 monoatomic ion transport
GO:0007165 signal transduction
GO:0007268 chemical synaptic transmission
GO:0034220 monoatomic ion transmembrane transport
GO:0042391 regulation of membrane potential
GO:0050877 nervous system process
GO:0060078 regulation of postsynaptic membrane potential
GO:0060079 excitatory postsynaptic potential
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0043005 neuron projection
GO:0045202 synapse
GO:0045211 postsynaptic membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8esk, PDBe:8esk, PDBj:8esk
PDBsum8esk
PubMed37264005
UniProtP02710|ACHA_TETCF Acetylcholine receptor subunit alpha (Gene Name=CHRNA1)

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