Structure of PDB 4uxu Chain A Binding Site BS01

Receptor Information
>4uxu Chain A (length=210) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKYAQKLFNDLFEDYSNALRPVEDTDKVLNVTLQITLSQIKDMDERNQIL
TAYLWIRQIWHDAYLTWDRDQYDGLDSIRIPSDLVWRPDIVLYNKADDES
SEPVNTNVVLRYDGLITWDAPAITKSSCVVDVTYFPFDNQQCNLTFGSWT
YNGNQVDIFNALDSGDLSDFIEDVEWEVHGMPAVKNVISYGCCSEPYPDV
TFTLLLKRRS
Ligand information
Ligand IDMLK
InChIInChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/t19-,21+,22+,24-,25-,27+,28-,29+,30-,33-,34-,35+,36-,37+/m0/s1
InChIKeyXLTANAWLDBYGFU-VTLKBQQISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)c7ccccc7N8C(=O)CC(C8=O)C
CACTVS 3.341CCN1C[C@@]2(CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@H](C[C@@](O)([C@H]5[C@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14)OC)COC(=O)c7ccccc7N8C(=O)C[C@H](C)C8=O
OpenEye OEToolkits 1.5.0CC[N@]1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)c7ccccc7N8C(=O)C[C@@H](C8=O)C
CACTVS 3.341CCN1C[C]2(CC[CH](OC)[C]34[CH]5C[CH]6[CH](C[C](O)([CH]5[CH]6OC)[C](O)([CH](OC)[CH]23)[CH]14)OC)COC(=O)c7ccccc7N8C(=O)C[CH](C)C8=O
ACDLabs 10.04O=C1N(C(=O)C(C)C1)c2ccccc2C(=O)OCC43C5C6(C(OC)CC3)C(N(CC)C4)C(O)(C5OC)C8(O)CC(OC)C7CC6C8C7OC
FormulaC37 H50 N2 O10
NameMETHYLLYCACONITINE
ChEMBLCHEMBL4454983
DrugBank
ZINCZINC000024707797
PDB chain4uxu Chain A Residue 1213 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4uxu Crystal Structures of Free and Antagonist-Bound States of Human Alpha9 Nicotinic Receptor Extracellular Domain
Resolution1.71 Å
Binding residue
(original residue number in PDB)		Y95 N96 W151 T152 Y153 Y199
Binding residue
(residue number reindexed from 1)		Y93 N94 W149 T150 Y151 Y197
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:0022848 acetylcholine-gated monoatomic cation-selective channel activity
Biological Process
GO:0006811 monoatomic ion transport
GO:0034220 monoatomic ion transmembrane transport
Cellular Component
GO:0016020 membrane
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:4uxu, PDBe:4uxu, PDBj:4uxu
PDBsum4uxu
PubMed25282151
UniProtQ9UGM1|ACHA9_HUMAN Neuronal acetylcholine receptor subunit alpha-9 (Gene Name=CHRNA9)

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